-    SUANITE     -    Mg2B2O5

The crystal structure is fully relaxed (both unit cell parameters and atomic positions under symmetry constraints) starting from an experimental structure similar to the one reported in AMCSD 

Crystal Structure 


Because of the translational symmetry all the calculations are performed in the primitive unit cell and not in the conventional unit cell. The following information regarding the structure is given with respect to this primitive unit cell, which sometimes can take an unintuitive shape.

Symmetry (experimental): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  9.1970  3.1228  12.3030 
Angles (°):  90  104.26  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  9.0676  3.0438  12.1636 
Angles (°):  90  104.30  90 

Cell contents: 

Number of atoms:  36 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Mg:  0.1025  0.2129  0.1870 
Mg:  0.6470  0.2969  0.8948 
B:  0.3574  0.7708  0.3412 
B:  0.1691  0.3444  0.9400 
B:  0.4938  0.1936  0.1375 
B:  0.2577  0.7195  0.2385 
B:  0.1796  0.2165  0.0475 
B:  0.9466  0.7147  0.1527 
O:  0.3008  0.5759  0.9316 
O:  0.8975  0.7129  0.3130 
O:  0.3530  0.7969  0.6052 
O:  0.6426  0.2708  0.1588 
O:  0.8309  0.8444  0.5600 
O:  0.5062  0.6936  0.3625 
Mg:  0.7423  0.2195  0.2615 
Mg:  0.8204  0.7165  0.4525 
B:  0.0534  0.2147  0.3473 
B:  0.6992  0.0759  0.5684 
B:  0.8975  0.7871  0.8130 
B:  0.3530  0.7031  0.1052 
B:  0.6426  0.2292  0.6588 
B:  0.8309  0.6556  0.0600 
O:  0.5062  0.8064  0.8625 
O:  0.7423  0.2805  0.7615 
O:  0.8204  0.7835  0.9525 
O:  0.0534  0.2853  0.8473 
O:  0.6992  0.4241  0.0684 
O:  0.1025  0.2871  0.6870 
O:  0.6470  0.2031  0.3948 
Mg:  0.3574  0.7292  0.8412 
Mg:  0.1691  0.1556  0.4400 
Mg:  0.4938  0.3064  0.6375 
Mg:  0.2577  0.7805  0.7385 
Mg:  0.1796  0.2835  0.5475 
Mg:  0.9466  0.7853  0.6527 
Mg:  0.3008  0.9241  0.4316 
Atom type 

We have listed here the reduced coordinates of all the atoms in the primitive unit cell.
It is enough to know only the position of the atoms from the assymetrical unit cell and then use the symmetry to build the whole crystal structure.

Visualization of the crystal structure: 

Size:

  
Nx:  Ny:  Nz:    
You can define the size of the supercell to be displayed in the jmol panel as integer translations along the three crys­tallo­gra­phic axis.
Please note that the structure is represented using the pri­mi­tive cell, and not the conventional one.
     

Powder Raman 

Powder Raman spectrum

The intensity of the Raman peaks is computed within the density-functional perturbation theory. The intensity depends on the temperature (for now fixed at 300K), frequency of the input laser (for now fixed at 21834 cm-1, frequency of the phonon mode and the Raman tensor. The Raman tensor represents the derivative of the dielectric tensor during the atomic displacement that corresponds to the phonon vibration. The Raman tensor is related to the polarizability of a specific phonon mode.

Horizontal:
Xmin:
Xmax:
Vertical:
Ymin:
Ymax:
 
Choose the polarization of the lasers.
I ∥ 
I ⊥ 
I Total 

Data about the phonon modes

Frequency of the transverse (TO) and longitudinal (LO) phonon modes in the zone-center. The longitudinal modes are computed along the three cartesian directions. You can visualize the atomic displacement pattern corresponding to each phonon by clicking on the appropriate cell in the table below.

1
Ac
0
0
0
0
2
Ac
0
0
0
0
3
Ac
0
0
0
0
4
Ag
101
101
101
101
1.530e+39
5.7
4.310e+38
1.6
1.961e+39
7.4
5
Bu
102
102
102
102
6
Bg
118
118
118
118
2.223e+38
0.8
3.657e+38
1.4
5.880e+38
2.2
7
Ag
140
140
140
140
1.087e+39
4.1
4.046e+38
1.5
1.492e+39
5.6
8
Au
143
143
143
143
9
Bg
154
154
154
154
2.793e+37
0.1
4.657e+37
0.2
7.450e+37
0.3
10
Bg
157
157
157
157
1.136e+38
0.4
1.673e+38
0.6
2.809e+38
1.1
11
Ag
158
158
158
158
2.903e+38
1.1
1.036e+38
0.4
3.938e+38
1.5
12
Au
167
167
167
167
3.777e+36
0.0
4.012e+36
0.0
7.790e+36
0.0
13
Ag
167
167
172
167
1.463e+38
0.5
1.733e+38
0.7
3.196e+38
1.2
14
Bu
175
175
175
177
15
Bg
184
184
184
184
5.067e+37
0.2
5.430e+37
0.2
1.050e+38
0.4
16
Ag
190
190
190
190
6.470e+38
2.4
1.802e+38
0.7
8.272e+38
3.1
17
Au
193
193
202
193
18
Bu
204
204
204
204
19
Bg
204
204
204
204
2.882e+37
0.1
4.852e+37
0.2
7.735e+37
0.3
20
Au
220
220
223
220
21
Bu
234
236
234
236
22
Bg
236
236
236
238
23
Ag
238
238
238
238
8.197e+38
3.1
6.366e+38
2.4
1.456e+39
5.5
24
Au
265
265
268
265
25
Bg
268
268
271
268
1.127e+38
0.4
1.291e+38
0.5
2.418e+38
0.9
26
Bu
276
276
276
277
27
Au
277
277
278
279
28
Ag
285
285
285
285
3.720e+39
14.0
1.120e+39
4.2
4.839e+39
18.2
29
Au
286
286
287
286
30
Ag
287
287
287
287
7.262e+38
2.7
1.326e+38
0.5
8.588e+38
3.2
31
Bu
289
289
289
289
32
Bu
289
289
289
289
33
Bg
289
290
289
291
1.304e+38
0.5
1.414e+38
0.5
2.718e+38
1.0
34
Au
298
298
302
298
35
Bg
311
311
311
311
5.789e+37
0.2
9.234e+37
0.3
1.502e+38
0.6
36
Ag
316
316
316
316
1.072e+39
4.0
7.724e+38
2.9
1.845e+39
6.9
37
Au
329
329
329
329
38
Bg
334
334
334
334
1.329e+38
0.5
2.241e+38
0.8
3.571e+38
1.3
39
Ag
338
338
338
338
1.071e+39
4.0
3.161e+38
1.2
1.387e+39
5.2
40
Bg
343
343
343
343
6.406e+37
0.2
8.809e+37
0.3
1.522e+38
0.6
41
Bu
349
349
349
351
42
Ag
356
356
356
356
1.507e+39
5.7
8.833e+38
3.3
2.390e+39
9.0
43
Au
359
359
360
359
44
Bg
363
363
363
363
1.138e+38
0.4
1.786e+38
0.7
2.924e+38
1.1
45
Ag
365
365
365
365
7.048e+37
0.3
8.039e+37
0.3
1.509e+38
0.6
46
Bu
366
366
366
373
47
Au
378
378
381
378
48
Ag
381
381
383
381
9.741e+37
0.4
3.524e+37
0.1
1.326e+38
0.5
49
Bu
383
387
386
385
50
Bg
387
393
387
387
6.576e+37
0.2
1.078e+38
0.4
1.735e+38
0.7
51
Au
393
394
394
393
52
Bu
394
419
408
410
53
Bu
420
422
420
422
54
Ag
422
431
422
431
6.506e+38
2.4
4.127e+38
1.5
1.063e+39
4.0
55
Au
431
431
431
431
56
Bg
431
435
431
434
3.547e+37
0.1
5.828e+37
0.2
9.375e+37
0.4
57
Au
435
439
439
435
58
Ag
439
446
448
439
3.494e+38
1.3
2.059e+38
0.8
5.553e+38
2.1
59
Bu
448
450
450
450
60
Bg
450
459
462
487
3.882e+37
0.1
6.001e+37
0.2
9.883e+37
0.4
61
Ag
488
488
488
488
3.348e+39
12.6
2.157e+38
0.8
3.564e+39
13.4
62
Bu
497
506
497
506
63
Bg
506
507
506
507
5.475e+36
0.0
6.334e+36
0.0
1.181e+37
0.0
64
Au
507
509
507
533
65
Bu
541
543
541
541
66
Bg
549
549
549
549
2.054e+37
0.1
3.274e+37
0.1
5.328e+37
0.2
67
Au
552
552
554
552
68
Ag
556
556
556
556
1.225e+38
0.5
5.639e+37
0.2
1.789e+38
0.7
69
Bu
597
608
597
599
70
Au
619
619
621
619
71
Bg
621
621
622
621
4.677e+38
1.8
6.197e+38
2.3
1.087e+39
4.1
72
Ag
622
622
631
622
2.375e+37
0.1
1.768e+37
0.1
4.143e+37
0.2
73
Bu
648
655
648
654
74
Au
655
665
665
655
75
Bg
665
672
672
665
1.132e+39
4.3
1.613e+39
6.1
2.745e+39
10.3
76
Ag
674
674
674
674
5.440e+37
0.2
2.834e+37
0.1
8.275e+37
0.3
77
Ag
682
682
682
682
4.674e+38
1.8
1.325e+38
0.5
5.998e+38
2.3
78
Bu
683
683
683
683
79
Au
683
683
683
683
80
Bg
683
683
703
683
8.343e+38
3.1
1.405e+39
5.3
2.239e+39
8.4
81
Bg
703
703
705
703
1.471e+38
0.6
2.287e+38
0.9
3.758e+38
1.4
82
Bu
705
705
707
707
83
Ag
707
707
707
707
1.291e+38
0.5
1.386e+38
0.5
2.677e+38
1.0
84
Au
707
707
759
710
85
Bu
836
836
836
836
86
Au
841
841
841
841
1.956e+36
0.0
2.098e+36
0.0
4.054e+36
0.0
87
Bg
841
841
846
841
8.557e+36
0.0
9.179e+36
0.0
1.774e+37
0.1
88
Ag
846
846
846
846
2.627e+40
98.7
3.548e+38
1.3
2.663e+40
100.0
89
Bu
1028
1028
1028
1028
90
Ag
1028
1032
1028
1031
3.660e+38
1.4
4.035e+38
1.5
7.695e+38
2.9
91
Au
1038
1038
1040
1038
92
Bg
1042
1042
1042
1042
4.227e+37
0.2
5.813e+37
0.2
1.004e+38
0.4
93
Bu
1166
1204
1166
1188
94
Ag
1204
1220
1204
1204
4.507e+37
0.2
3.251e+37
0.1
7.757e+37
0.3
95
Au
1220
1222
1222
1220
96
Bg
1222
1235
1250
1222
5.206e+36
0.0
8.785e+36
0.0
1.399e+37
0.1
97
Au
1284
1284
1287
1284
98
Bu
1287
1290
1288
1296
99
Bg
1296
1296
1296
1297
9.029e+37
0.3
1.524e+38
0.6
2.426e+38
0.9
100
Ag
1297
1297
1297
1309
1.907e+40
71.6
2.865e+39
10.8
2.193e+40
82.4
101
Bg
1392
1392
1392
1392
9.043e+36
0.0
1.514e+37
0.1
2.418e+37
0.1
102
Ag
1427
1427
1427
1427
7.990e+37
0.3
6.731e+37
0.3
1.472e+38
0.6
103
Bu
1428
1448
1428
1448
104
Au
1448
1459
1451
1485
105
Ag
1485
1485
1485
1501
1.531e+39
5.7
1.005e+39
3.8
2.536e+39
9.5
106
Bu
1504
1514
1504
1514
107
Bg
1514
1556
1514
1544
6.421e+37
0.2
8.527e+37
0.3
1.495e+38
0.6
108
Au
1562
1562
1563
1562
No.  Char.  ω TO  ω LOx  ω LOy  ω LOz  I ∥  I ⊥  I Total 
You can define the size of the supercell for the visualization of the vibration.
Nx: 
Ny: 
Nz: 
Normalized
Raw
Options for intensity.