- TILLEYITE
- Ca5Si2O7(CO3)2
Dielectric Properties
We define:
- The Born effective charges, also called dynamical charges, are tensors that correspond to the energy derivative with respect to atomic displacements and electric fields or, equivalently, to the change in atomic force due to an electric field: The sum of the Born effective charges of all nuclei in one cell must vanish, element by element, along each of the three directions of the space.
- The dielectric tensors are the energy derivative with respect to two electric fields. They also relate the induced polarization to the external electric field.
Born effective charges (Z):
| Ca: | 2.3055 | -0.0480 | -0.0183 |
| 0.2044 | 2.2481 | 0.0877 |
| 0.0452 | 0.1233 | 2.3013 |
| Eig. Value: | 2.4176 | 2.1461 | 2.2911 |
| Ca: | 2.2237 | -0.0322 | 0.0211 |
| -0.0002 | 2.1839 | -0.0197 |
| 0.0315 | -0.1573 | 2.3097 |
| Eig. Value: | 2.2169 | 2.1381 | 2.3622 |
| Ca: | 2.2347 | 0.0257 | 0.0468 |
| 0.0421 | 2.3033 | 0.0236 |
| 0.0711 | -0.0635 | 2.1237 |
| Eig. Value: | 2.2510 | 2.3173 | 2.0934 |
| Ca: | 2.3998 | -0.0815 | 0.0216 |
| 0.0050 | 2.2745 | 0.0521 |
| -0.0065 | 0.1272 | 2.3902 |
| Eig. Value: | 2.4037 | 2.2180 | 2.4427 |
| Ca: | 2.3668 | -0.1449 | 0.0807 |
| -0.0103 | 2.3947 | 0.0421 |
| 0.1008 | 0.0157 | 2.2050 |
| Eig. Value: | 2.3510 | 2.4657 | 2.1497 |
| Si: | 2.7398 | -0.1094 | -0.0000 |
| -0.0543 | 2.8861 | -0.0309 |
| 0.1349 | 0.0024 | 2.8669 |
| Eig. Value: | 2.6854 | 2.9471 | 2.8603 |
| Si: | 2.8781 | -0.1694 | -0.0303 |
| -0.0983 | 2.9784 | 0.0499 |
| -0.0596 | 0.1735 | 2.7784 |
| Eig. Value: | 2.7958 | 3.1127 | 2.7263 |
| C: | 2.2240 | -0.8785 | 1.0328 |
| -0.8474 | 2.0489 | 0.9522 |
| 0.9102 | 0.8514 | 2.0992 |
| Eig. Value: | 2.9382 | 0.2983 | 3.1357 |
| C: | 2.2610 | -0.9327 | 0.9576 |
| -0.8267 | 1.9424 | 0.9627 |
| 0.8433 | 0.8683 | 2.1484 |
| Eig. Value: | 2.9310 | 0.3131 | 3.1077 |
| O: | -1.4826 | 0.6496 | 0.0953 |
| 0.5400 | -1.9027 | -0.4132 |
| 0.0862 | -0.3441 | -1.1583 |
| Eig. Value: | -1.1970 | -2.4277 | -0.9190 |
| O: | -1.6404 | 0.7150 | 0.0764 |
| 0.5851 | -1.8090 | -0.3092 |
| 0.1041 | -0.2560 | -1.1486 |
| Eig. Value: | -0.9633 | -2.4380 | -1.1968 |
| O: | -1.1749 | -0.1369 | -0.4983 |
| -0.1234 | -1.5257 | -0.6788 |
| -0.4103 | -0.6442 | -1.7489 |
| Eig. Value: | -0.8102 | -1.1832 | -2.4560 |
| O: | -1.1261 | -0.0294 | -0.3913 |
| -0.0171 | -1.5049 | -0.7239 |
| -0.2340 | -0.6770 | -1.7745 |
| Eig. Value: | -0.8076 | -1.1929 | -2.4050 |
| O: | -1.9452 | 0.4978 | -0.7117 |
| 0.3905 | -0.9888 | 0.0707 |
| -0.6337 | 0.1323 | -1.5046 |
| Eig. Value: | -2.5471 | -0.7599 | -1.1316 |
| O: | -1.9184 | 0.3831 | -0.7062 |
| 0.2516 | -0.9393 | 0.0155 |
| -0.7185 | 0.0992 | -1.5115 |
| Eig. Value: | -2.5091 | -0.7806 | -1.0795 |
| O: | -1.5511 | 0.2362 | 0.0898 |
| 0.1834 | -2.1783 | -0.1627 |
| 0.0693 | -0.3205 | -1.5351 |
| Eig. Value: | -1.4883 | -2.3240 | -1.4522 |
| O: | -1.4549 | 0.0786 | -0.0557 |
| 0.0767 | -2.3421 | 0.1741 |
| -0.0946 | 0.2293 | -1.5707 |
| Eig. Value: | -1.4174 | -2.4009 | -1.5494 |
| O: | -2.0524 | 0.2652 | -0.2603 |
| 0.1564 | -1.4932 | 0.1077 |
| -0.3548 | 0.1165 | -1.6395 |
| Eig. Value: | -2.2881 | -1.4215 | -1.4756 |
| O: | -2.2361 | 0.3294 | -0.0435 |
| 0.1861 | -1.5096 | 0.0008 |
| 0.0155 | -0.0873 | -1.4690 |
| Eig. Value: | -2.3182 | -1.3982 | -1.4982 |
| O: | -1.9540 | 0.3408 | 0.0982 |
| 0.3422 | -1.8546 | -0.0554 |
| 0.0915 | -0.1448 | -1.5349 |
| Eig. Value: | -2.2749 | -1.5625 | -1.5061 |
| O: | -1.7189 | 0.2181 | -0.2111 |
| 0.2644 | -1.9155 | 0.2438 |
| -0.3563 | 0.3228 | -1.7534 |
| Eig. Value: | -1.5940 | -2.3435 | -1.4504 |
| O: | -1.3785 | 0.0281 | 0.4067 |
| 0.0457 | -1.2965 | 0.0497 |
| 0.3649 | -0.0145 | -2.8737 |
| Eig. Value: | -1.2502 | -1.3311 | -2.9674 |
| Ca: | 2.3055 | 0.0480 | -0.0183 |
| -0.2044 | 2.2481 | -0.0877 |
| 0.0452 | -0.1233 | 2.3013 |
| Eig. Value: | 2.4176 | 2.1461 | 2.2911 |
| Ca: | 2.2237 | 0.0322 | 0.0211 |
| 0.0002 | 2.1839 | 0.0197 |
| 0.0315 | 0.1573 | 2.3097 |
| Eig. Value: | 2.2169 | 2.1381 | 2.3622 |
| Ca: | 2.2347 | -0.0257 | 0.0468 |
| -0.0421 | 2.3033 | -0.0236 |
| 0.0711 | 0.0635 | 2.1237 |
| Eig. Value: | 2.2510 | 2.3173 | 2.0934 |
| Ca: | 2.3998 | 0.0815 | 0.0216 |
| -0.0050 | 2.2745 | -0.0521 |
| -0.0065 | -0.1272 | 2.3902 |
| Eig. Value: | 2.4037 | 2.2180 | 2.4427 |
| Ca: | 2.3668 | 0.1449 | 0.0807 |
| 0.0103 | 2.3947 | -0.0421 |
| 0.1008 | -0.0157 | 2.2050 |
| Eig. Value: | 2.3510 | 2.4657 | 2.1497 |
| Si: | 2.7398 | 0.1094 | -0.0000 |
| 0.0543 | 2.8861 | 0.0309 |
| 0.1349 | -0.0024 | 2.8669 |
| Eig. Value: | 2.6854 | 2.9471 | 2.8603 |
| Si: | 2.8781 | 0.1694 | -0.0303 |
| 0.0983 | 2.9784 | -0.0499 |
| -0.0596 | -0.1735 | 2.7784 |
| Eig. Value: | 2.7958 | 3.1127 | 2.7263 |
| C: | 2.2240 | 0.8785 | 1.0328 |
| 0.8474 | 2.0489 | -0.9522 |
| 0.9102 | -0.8514 | 2.0992 |
| Eig. Value: | 2.9382 | 0.2983 | 3.1357 |
| C: | 2.2610 | 0.9327 | 0.9576 |
| 0.8267 | 1.9424 | -0.9627 |
| 0.8433 | -0.8683 | 2.1484 |
| Eig. Value: | 2.9310 | 0.3131 | 3.1077 |
| O: | -1.4826 | -0.6496 | 0.0953 |
| -0.5400 | -1.9027 | 0.4132 |
| 0.0862 | 0.3441 | -1.1583 |
| Eig. Value: | -1.1970 | -2.4277 | -0.9190 |
| O: | -1.6404 | -0.7150 | 0.0764 |
| -0.5851 | -1.8090 | 0.3092 |
| 0.1041 | 0.2560 | -1.1486 |
| Eig. Value: | -0.9633 | -2.4380 | -1.1968 |
| O: | -1.1749 | 0.1369 | -0.4983 |
| 0.1234 | -1.5256 | 0.6788 |
| -0.4103 | 0.6442 | -1.7489 |
| Eig. Value: | -0.8102 | -1.1832 | -2.4560 |
| O: | -1.1261 | 0.0294 | -0.3913 |
| 0.0171 | -1.5049 | 0.7239 |
| -0.2340 | 0.6770 | -1.7744 |
| Eig. Value: | -0.8076 | -1.1929 | -2.4050 |
| O: | -1.9452 | -0.4978 | -0.7117 |
| -0.3905 | -0.9888 | -0.0707 |
| -0.6337 | -0.1323 | -1.5046 |
| Eig. Value: | -2.5471 | -0.7599 | -1.1316 |
| O: | -1.9184 | -0.3831 | -0.7062 |
| -0.2516 | -0.9393 | -0.0155 |
| -0.7185 | -0.0992 | -1.5115 |
| Eig. Value: | -2.5091 | -0.7806 | -1.0795 |
| O: | -1.5511 | -0.2362 | 0.0898 |
| -0.1834 | -2.1783 | 0.1627 |
| 0.0693 | 0.3205 | -1.5351 |
| Eig. Value: | -1.4883 | -2.3240 | -1.4522 |
| O: | -1.4549 | -0.0786 | -0.0557 |
| -0.0767 | -2.3421 | -0.1741 |
| -0.0946 | -0.2293 | -1.5707 |
| Eig. Value: | -1.4174 | -2.4009 | -1.5494 |
| O: | -2.0524 | -0.2652 | -0.2603 |
| -0.1564 | -1.4933 | -0.1077 |
| -0.3548 | -0.1165 | -1.6395 |
| Eig. Value: | -2.2881 | -1.4216 | -1.4756 |
| O: | -2.2361 | -0.3294 | -0.0435 |
| -0.1861 | -1.5095 | -0.0008 |
| 0.0155 | 0.0873 | -1.4690 |
| Eig. Value: | -2.3182 | -1.3982 | -1.4982 |
| O: | -1.9540 | -0.3408 | 0.0982 |
| -0.3422 | -1.8546 | 0.0554 |
| 0.0915 | 0.1448 | -1.5349 |
| Eig. Value: | -2.2749 | -1.5625 | -1.5061 |
| O: | -1.7189 | -0.2181 | -0.2111 |
| -0.2644 | -1.9155 | -0.2438 |
| -0.3563 | -0.3228 | -1.7535 |
| Eig. Value: | -1.5940 | -2.3435 | -1.4504 |
| O: | -1.3785 | -0.0281 | 0.4067 |
| -0.0457 | -1.2965 | -0.0497 |
| 0.3649 | 0.0145 | -2.8737 |
| Eig. Value: | -1.2502 | -1.3311 | -2.9674 |
| Ca: | 2.3055 | -0.0480 | -0.0183 |
| 0.2044 | 2.2481 | 0.0877 |
| 0.0452 | 0.1233 | 2.3013 |
| Eig. Value: | 2.4176 | 2.1461 | 2.2911 |
| Ca: | 2.2237 | -0.0322 | 0.0211 |
| -0.0002 | 2.1839 | -0.0197 |
| 0.0315 | -0.1573 | 2.3097 |
| Eig. Value: | 2.2169 | 2.1381 | 2.3622 |
| Ca: | 2.2347 | 0.0257 | 0.0468 |
| 0.0421 | 2.3033 | 0.0236 |
| 0.0711 | -0.0635 | 2.1237 |
| Eig. Value: | 2.2510 | 2.3173 | 2.0934 |
| Ca: | 2.3998 | -0.0815 | 0.0216 |
| 0.0050 | 2.2745 | 0.0521 |
| -0.0065 | 0.1272 | 2.3902 |
| Eig. Value: | 2.4037 | 2.2180 | 2.4427 |
| Ca: | 2.3668 | -0.1449 | 0.0807 |
| -0.0103 | 2.3947 | 0.0421 |
| 0.1008 | 0.0157 | 2.2050 |
| Eig. Value: | 2.3510 | 2.4657 | 2.1497 |
| Si: | 2.7398 | -0.1094 | -0.0000 |
| -0.0543 | 2.8861 | -0.0309 |
| 0.1349 | 0.0024 | 2.8669 |
| Eig. Value: | 2.6854 | 2.9471 | 2.8603 |
| Si: | 2.8781 | -0.1694 | -0.0303 |
| -0.0983 | 2.9784 | 0.0499 |
| -0.0596 | 0.1735 | 2.7784 |
| Eig. Value: | 2.7958 | 3.1127 | 2.7263 |
| C: | 2.2240 | -0.8785 | 1.0328 |
| -0.8474 | 2.0489 | 0.9522 |
| 0.9102 | 0.8514 | 2.0992 |
| Eig. Value: | 2.9382 | 0.2983 | 3.1357 |
| C: | 2.2610 | -0.9327 | 0.9576 |
| -0.8267 | 1.9424 | 0.9627 |
| 0.8433 | 0.8683 | 2.1484 |
| Eig. Value: | 2.9310 | 0.3131 | 3.1077 |
| O: | -1.4826 | 0.6496 | 0.0953 |
| 0.5400 | -1.9027 | -0.4132 |
| 0.0862 | -0.3441 | -1.1583 |
| Eig. Value: | -1.1970 | -2.4277 | -0.9190 |
| O: | -1.6404 | 0.7150 | 0.0764 |
| 0.5851 | -1.8090 | -0.3092 |
| 0.1041 | -0.2560 | -1.1486 |
| Eig. Value: | -0.9633 | -2.4380 | -1.1968 |
| O: | -1.1749 | -0.1369 | -0.4983 |
| -0.1234 | -1.5257 | -0.6788 |
| -0.4103 | -0.6442 | -1.7489 |
| Eig. Value: | -0.8102 | -1.1832 | -2.4560 |
| O: | -1.1261 | -0.0294 | -0.3913 |
| -0.0171 | -1.5049 | -0.7239 |
| -0.2340 | -0.6770 | -1.7745 |
| Eig. Value: | -0.8076 | -1.1929 | -2.4050 |
| O: | -1.9452 | 0.4978 | -0.7117 |
| 0.3905 | -0.9888 | 0.0707 |
| -0.6337 | 0.1323 | -1.5046 |
| Eig. Value: | -2.5471 | -0.7599 | -1.1316 |
| O: | -1.9184 | 0.3831 | -0.7062 |
| 0.2516 | -0.9393 | 0.0155 |
| -0.7185 | 0.0992 | -1.5115 |
| Eig. Value: | -2.5091 | -0.7806 | -1.0795 |
| O: | -1.5511 | 0.2362 | 0.0898 |
| 0.1834 | -2.1783 | -0.1627 |
| 0.0693 | -0.3205 | -1.5351 |
| Eig. Value: | -1.4883 | -2.3240 | -1.4522 |
| O: | -1.4549 | 0.0786 | -0.0557 |
| 0.0767 | -2.3421 | 0.1741 |
| -0.0946 | 0.2293 | -1.5707 |
| Eig. Value: | -1.4174 | -2.4009 | -1.5494 |
| O: | -2.0524 | 0.2652 | -0.2603 |
| 0.1564 | -1.4932 | 0.1077 |
| -0.3548 | 0.1165 | -1.6395 |
| Eig. Value: | -2.2881 | -1.4215 | -1.4756 |
| O: | -2.2361 | 0.3294 | -0.0435 |
| 0.1861 | -1.5096 | 0.0008 |
| 0.0155 | -0.0873 | -1.4690 |
| Eig. Value: | -2.3182 | -1.3982 | -1.4982 |
| O: | -1.9540 | 0.3408 | 0.0982 |
| 0.3422 | -1.8546 | -0.0554 |
| 0.0915 | -0.1448 | -1.5349 |
| Eig. Value: | -2.2749 | -1.5625 | -1.5061 |
| O: | -1.7189 | 0.2181 | -0.2111 |
| 0.2644 | -1.9155 | 0.2438 |
| -0.3563 | 0.3228 | -1.7534 |
| Eig. Value: | -1.5940 | -2.3435 | -1.4504 |
| O: | -1.3785 | 0.0281 | 0.4067 |
| 0.0457 | -1.2965 | 0.0497 |
| 0.3649 | -0.0145 | -2.8737 |
| Eig. Value: | -1.2502 | -1.3311 | -2.9674 |
| Ca: | 2.3055 | 0.0480 | -0.0183 |
| -0.2044 | 2.2481 | -0.0877 |
| 0.0452 | -0.1233 | 2.3013 |
| Eig. Value: | 2.4176 | 2.1461 | 2.2911 |
| Ca: | 2.2237 | 0.0322 | 0.0211 |
| 0.0002 | 2.1839 | 0.0197 |
| 0.0315 | 0.1573 | 2.3097 |
| Eig. Value: | 2.2169 | 2.1381 | 2.3622 |
| Ca: | 2.2347 | -0.0257 | 0.0468 |
| -0.0421 | 2.3033 | -0.0236 |
| 0.0711 | 0.0635 | 2.1237 |
| Eig. Value: | 2.2510 | 2.3173 | 2.0934 |
| Ca: | 2.3998 | 0.0815 | 0.0216 |
| -0.0050 | 2.2745 | -0.0521 |
| -0.0065 | -0.1272 | 2.3902 |
| Eig. Value: | 2.4037 | 2.2180 | 2.4427 |
| Ca: | 2.3668 | 0.1449 | 0.0807 |
| 0.0103 | 2.3947 | -0.0421 |
| 0.1008 | -0.0157 | 2.2050 |
| Eig. Value: | 2.3510 | 2.4657 | 2.1497 |
| Si: | 2.7398 | 0.1094 | -0.0000 |
| 0.0543 | 2.8861 | 0.0309 |
| 0.1349 | -0.0024 | 2.8669 |
| Eig. Value: | 2.6854 | 2.9471 | 2.8603 |
| Si: | 2.8781 | 0.1694 | -0.0303 |
| 0.0983 | 2.9784 | -0.0499 |
| -0.0596 | -0.1735 | 2.7784 |
| Eig. Value: | 2.7958 | 3.1127 | 2.7263 |
| C: | 2.2240 | 0.8785 | 1.0328 |
| 0.8474 | 2.0489 | -0.9522 |
| 0.9102 | -0.8514 | 2.0992 |
| Eig. Value: | 2.9382 | 0.2983 | 3.1357 |
| C: | 2.2610 | 0.9327 | 0.9576 |
| 0.8267 | 1.9424 | -0.9627 |
| 0.8433 | -0.8683 | 2.1484 |
| Eig. Value: | 2.9310 | 0.3131 | 3.1077 |
| O: | -1.4826 | -0.6496 | 0.0953 |
| -0.5400 | -1.9027 | 0.4132 |
| 0.0862 | 0.3441 | -1.1583 |
| Eig. Value: | -1.1970 | -2.4277 | -0.9190 |
| O: | -1.6404 | -0.7150 | 0.0764 |
| -0.5851 | -1.8090 | 0.3092 |
| 0.1041 | 0.2560 | -1.1486 |
| Eig. Value: | -0.9633 | -2.4380 | -1.1968 |
| O: | -1.1749 | 0.1369 | -0.4983 |
| 0.1234 | -1.5256 | 0.6788 |
| -0.4103 | 0.6442 | -1.7489 |
| Eig. Value: | -0.8102 | -1.1832 | -2.4560 |
| O: | -1.1261 | 0.0294 | -0.3913 |
| 0.0171 | -1.5049 | 0.7239 |
| -0.2340 | 0.6770 | -1.7744 |
| Eig. Value: | -0.8076 | -1.1929 | -2.4050 |
| O: | -1.9452 | -0.4978 | -0.7117 |
| -0.3905 | -0.9888 | -0.0707 |
| -0.6337 | -0.1323 | -1.5046 |
| Eig. Value: | -2.5471 | -0.7599 | -1.1316 |
| O: | -1.9184 | -0.3831 | -0.7062 |
| -0.2516 | -0.9393 | -0.0155 |
| -0.7185 | -0.0992 | -1.5115 |
| Eig. Value: | -2.5091 | -0.7806 | -1.0795 |
| O: | -1.5511 | -0.2362 | 0.0898 |
| -0.1834 | -2.1783 | 0.1627 |
| 0.0693 | 0.3205 | -1.5351 |
| Eig. Value: | -1.4883 | -2.3240 | -1.4522 |
| O: | -1.4549 | -0.0786 | -0.0557 |
| -0.0767 | -2.3421 | -0.1741 |
| -0.0946 | -0.2293 | -1.5707 |
| Eig. Value: | -1.4174 | -2.4009 | -1.5494 |
| O: | -2.0524 | -0.2652 | -0.2603 |
| -0.1564 | -1.4933 | -0.1077 |
| -0.3548 | -0.1165 | -1.6395 |
| Eig. Value: | -2.2881 | -1.4216 | -1.4756 |
| O: | -2.2361 | -0.3294 | -0.0435 |
| -0.1861 | -1.5095 | -0.0008 |
| 0.0155 | 0.0873 | -1.4690 |
| Eig. Value: | -2.3182 | -1.3982 | -1.4982 |
| O: | -1.9540 | -0.3408 | 0.0982 |
| -0.3422 | -1.8546 | 0.0554 |
| 0.0915 | 0.1448 | -1.5349 |
| Eig. Value: | -2.2749 | -1.5625 | -1.5061 |
| O: | -1.7189 | -0.2181 | -0.2111 |
| -0.2644 | -1.9155 | -0.2438 |
| -0.3563 | -0.3228 | -1.7535 |
| Eig. Value: | -1.5940 | -2.3435 | -1.4504 |
| O: | -1.3785 | -0.0281 | 0.4067 |
| -0.0457 | -1.2965 | -0.0497 |
| 0.3649 | 0.0145 | -2.8737 |
| Eig. Value: | -1.2502 | -1.3311 | -2.9674 |
Dielectric tensors:
| | X | Y | Z |
| Ɛ∞: | 2.6717 | 0.0000 | 0.0921 |
| 0.0000 | 2.6774 | 0.0000 |
| 0.0921 | 0.0000 | 2.6533 |
| Eig. Value: | 2.7550 | 2.6774 | 2.5699 |
| Refractive index (N): | 1.6345 | 0.0000 | 0.3035 |
| 0.0000 | 1.6363 | 0.0000 |
| 0.3035 | 0.0000 | 1.6289 |
| Eig. Value: | 1.6598 | 1.6363 | 1.6031 |
| Ɛ0: | 0.0000 | 0.0000 | 0.0000 |
| 0.0000 | 0.0000 | 0.0000 |
| 0.0000 | 0.0000 | 0.0000 |
| Eig. Value: | 0.0000 | 0.0000 | 0.0000 |
Available spectra for TILLEYITE
1 spectra available in the database: