-    HURLBUTITE     -    CaBe2(PO4)2

Theoretical atomic positions and lattice parameters at experimental volum from 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):  8.2990  8.7820  7.7980 
Angles (°):  90  90.5  90 

Symmetry (theoretical): 

Space group:  14  P2_1/c 
Lattice parameters (Å):  8.1764  8.6968  7.6905 
Angles (°):  90  90.25  90 

Cell contents: 

Number of atoms:  52 
Number of atom types: 
Chemical composition: 

Atomic positions (theoretical):

Ca:  0.3868  0.0867  0.2440 
P:  0.2622  0.4187  0.4392 
Be:  0.2652  0.4224  0.0687 
P:  0.0588  0.1962  0.9378 
Be:  0.0565  0.1945  0.5693 
O:  0.1945  0.0880  0.0027 
O:  0.1901  0.0770  0.4938 
O:  0.1213  0.3632  0.9439 
O:  0.1270  0.3659  0.5633 
O:  0.4178  0.3125  0.0672 
O:  0.4066  0.3090  0.4354 
O:  0.4969  0.6528  0.2424 
O:  0.1844  0.4214  0.2572 
Ca:  0.1132  0.5867  0.7560 
P:  0.2378  0.9187  0.5608 
Be:  0.2348  0.9224  0.9313 
P:  0.4412  0.6962  0.0622 
Be:  0.4435  0.6945  0.4307 
O:  0.3055  0.5880  0.9973 
O:  0.3099  0.5770  0.5062 
O:  0.3787  0.8632  0.0561 
O:  0.3730  0.8659  0.4367 
O:  0.0822  0.8125  0.9328 
O:  0.0934  0.8090  0.5646 
O:  0.0031  0.1528  0.7576 
O:  0.3156  0.9214  0.7428 
Ca:  0.6132  0.9133  0.7560 
P:  0.7378  0.5813  0.5608 
Be:  0.7348  0.5776  0.9313 
P:  0.9412  0.8038  0.0622 
Be:  0.9435  0.8055  0.4307 
O:  0.8055  0.9120  0.9973 
O:  0.8099  0.9230  0.5062 
O:  0.8787  0.6368  0.0561 
O:  0.8730  0.6341  0.4367 
O:  0.5822  0.6875  0.9328 
O:  0.5934  0.6910  0.5646 
O:  0.5031  0.3472  0.7576 
O:  0.8156  0.5786  0.7428 
Ca:  0.8868  0.4133  0.2440 
P:  0.7622  0.0813  0.4392 
Be:  0.7652  0.0776  0.0687 
P:  0.5588  0.3038  0.9378 
Be:  0.5565  0.3055  0.5693 
O:  0.6945  0.4120  0.0027 
O:  0.6901  0.4230  0.4938 
O:  0.6213  0.1368  0.9439 
O:  0.6270  0.1341  0.5633 
O:  0.9178  0.1875  0.0672 
O:  0.9066  0.1910  0.4354 
O:  0.9969  0.8472  0.2424 
O:  0.6844  0.0786  0.2572 
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
-2
-2
-2
-2
2
ac
-1
-1
-1
-1
3
ac
-1
-1
-1
-1
4
Bu
89
90
89
92
5
Ag
97
97
97
97
1.581e+38
0.3
6.905e+37
0.1
2.272e+38
0.4
6
Ag
110
110
110
110
2.287e+38
0.4
1.920e+38
0.3
4.207e+38
0.7
7
Bg
116
116
116
116
7.256e+37
0.1
7.752e+37
0.1
1.501e+38
0.3
8
Ag
122
122
122
122
1.186e+39
2.0
4.164e+38
0.7
1.602e+39
2.7
9
Bg
126
126
126
126
3.923e+38
0.7
5.501e+38
0.9
9.424e+38
1.6
10
Bu
134
134
134
134
11
Au
136
137
136
136
12
Ag
143
143
143
143
1.123e+39
1.9
1.098e+38
0.2
1.233e+39
2.1
13
Au
150
150
150
150
14
Bg
155
155
155
155
5.636e+37
0.1
7.020e+37
0.1
1.266e+38
0.2
15
Au
166
166
166
166
16
Au
175
175
175
175
17
Au
179
179
179
179
1.506e+36
0.0
5.019e+35
0.0
2.008e+36
0.0
18
Ag
179
179
179
179
5.538e+38
0.9
2.960e+38
0.5
8.499e+38
1.4
19
Bg
179
179
179
179
7.164e+37
0.1
3.736e+37
0.1
1.090e+38
0.2
20
Bu
181
181
181
181
21
Ag
181
186
181
182
8.168e+38
1.4
2.147e+38
0.4
1.031e+39
1.7
22
Ag
186
188
186
186
5.535e+38
0.9
3.208e+38
0.5
8.743e+38
1.5
23
Au
195
195
195
195
24
Bg
198
198
198
198
6.083e+37
0.1
7.539e+37
0.1
1.362e+38
0.2
25
Bg
202
202
202
202
5.011e+37
0.1
4.590e+37
0.1
9.601e+37
0.2
26
Bu
204
205
204
205
3.105e+37
0.1
1.390e+37
0.0
4.495e+37
0.1
27
Ag
205
207
205
207
9.251e+38
1.6
4.650e+38
0.8
1.390e+39
2.3
28
Bg
210
210
210
210
2.018e+38
0.3
2.637e+38
0.4
4.656e+38
0.8
29
Bu
211
214
211
214
30
Au
214
216
216
215
31
Ag
216
221
222
216
1.682e+39
2.8
6.947e+38
1.2
2.377e+39
4.0
32
Ag
222
222
226
222
3.526e+38
0.6
2.661e+38
0.4
6.188e+38
1.0
33
Bu
232
233
232
233
34
Au
233
240
234
243
35
Au
243
244
245
244
36
Bg
245
245
247
245
7.915e+37
0.1
1.082e+38
0.2
1.873e+38
0.3
37
Bg
252
252
252
252
1.212e+38
0.2
1.472e+38
0.2
2.684e+38
0.5
38
Bu
253
255
253
253
2.483e+36
0.0
3.414e+36
0.0
5.897e+36
0.0
39
Au
257
257
259
257
40
Bg
260
260
260
260
1.576e+38
0.3
1.836e+38
0.3
3.413e+38
0.6
41
Ag
266
266
266
266
1.653e+39
2.8
5.468e+38
0.9
2.199e+39
3.7
42
Bu
270
270
270
270
1.616e+37
0.0
1.287e+37
0.0
2.902e+37
0.0
43
Bg
271
271
271
271
7.117e+37
0.1
8.016e+37
0.1
1.513e+38
0.3
44
Ag
271
271
271
272
3.976e+38
0.7
2.981e+38
0.5
6.957e+38
1.2
45
Bu
283
284
283
286
46
Au
287
287
292
287
47
Bg
292
292
292
292
8.595e+37
0.1
1.003e+38
0.2
1.863e+38
0.3
48
Ag
302
302
302
302
5.621e+38
0.9
2.146e+38
0.4
7.766e+38
1.3
49
Bu
308
309
308
311
50
Au
313
313
314
313
51
Bg
318
318
318
318
1.005e+38
0.2
1.101e+38
0.2
2.106e+38
0.4
52
Bu
328
329
328
328
53
Bu
333
333
333
333
54
Au
338
338
341
338
55
Bg
347
347
347
347
6.079e+38
1.0
1.882e+38
0.3
7.960e+38
1.3
56
Ag
347
347
347
347
2.429e+39
4.1
2.032e+38
0.3
2.632e+39
4.4
57
Ag
358
358
358
358
1.194e+39
2.0
1.330e+38
0.2
1.327e+39
2.2
58
Au
362
362
364
362
59
Bu
370
370
370
370
60
Bg
372
372
372
372
8.325e+37
0.1
1.005e+38
0.2
1.838e+38
0.3
61
Bg
383
383
383
383
7.414e+38
1.2
7.989e+38
1.3
1.540e+39
2.6
62
Au
396
396
396
396
63
Bu
400
400
400
401
64
Bg
405
405
405
405
2.413e+38
0.4
3.024e+38
0.5
5.437e+38
0.9
65
Au
409
409
409
409
1.643e+36
0.0
2.260e+36
0.0
3.903e+36
0.0
66
Ag
417
417
417
417
2.644e+39
4.5
2.524e+38
0.4
2.896e+39
4.9
67
Ag
434
434
434
434
2.678e+39
4.5
5.952e+38
1.0
3.273e+39
5.5
68
Bg
440
440
440
440
1.284e+39
2.2
1.902e+39
3.2
3.186e+39
5.4
69
Au
451
451
451
451
70
Ag
462
462
462
462
2.200e+39
3.7
1.543e+39
2.6
3.743e+39
6.3
71
Bu
464
464
464
464
72
Bu
474
475
474
475
73
Bg
480
480
480
480
3.086e+38
0.5
3.401e+38
0.6
6.487e+38
1.1
74
Ag
484
484
484
484
1.864e+39
3.1
1.505e+39
2.5
3.368e+39
5.7
75
Au
488
488
490
488
76
Bg
490
490
494
490
3.574e+38
0.6
3.847e+38
0.6
7.421e+38
1.3
77
Bu
494
494
496
494
78
Bu
496
497
499
503
79
Ag
503
503
503
504
1.804e+38
0.3
1.498e+38
0.3
3.302e+38
0.6
80
Bu
513
513
513
513
81
Bg
518
518
518
518
6.930e+38
1.2
8.247e+38
1.4
1.518e+39
2.6
82
Bu
521
521
521
521
83
Au
521
526
521
526
84
Au
526
526
527
527
85
Ag
527
527
530
535
8.506e+38
1.4
8.775e+37
0.1
9.383e+38
1.6
86
Bg
543
543
543
543
1.219e+38
0.2
2.056e+38
0.3
3.275e+38
0.6
87
Ag
549
549
549
549
3.712e+39
6.3
1.691e+39
2.8
5.403e+39
9.1
88
Au
551
551
557
551
2.812e+35
0.0
3.866e+35
0.0
6.677e+35
0.0
89
Bu
557
565
564
557
90
Ag
565
565
565
565
1.417e+39
2.4
1.240e+39
2.1
2.658e+39
4.5
91
Ag
565
572
569
565
6.105e+38
1.0
5.318e+38
0.9
1.142e+39
1.9
92
Ag
572
573
572
572
9.209e+39
15.5
1.175e+39
2.0
1.038e+40
17.5
93
Bu
576
576
576
580
94
Bg
580
580
580
580
1.307e+39
2.2
2.160e+39
3.6
3.466e+39
5.8
95
Au
580
580
586
588
2.047e+36
0.0
3.343e+36
0.0
5.390e+36
0.0
96
Bg
595
595
595
595
7.302e+38
1.2
8.037e+38
1.4
1.534e+39
2.6
97
Bu
603
616
603
605
98
Ag
624
624
624
624
1.127e+39
1.9
6.970e+38
1.2
1.824e+39
3.1
99
Bg
627
627
627
627
1.166e+38
0.2
1.618e+38
0.3
2.784e+38
0.5
100
Au
654
654
655
654
101
Bu
694
708
694
694
102
Au
708
708
712
708
103
Ag
712
712
719
712
3.997e+38
0.7
3.404e+38
0.6
7.401e+38
1.2
104
Bg
719
719
727
719
5.209e+38
0.9
6.853e+38
1.2
1.206e+39
2.0
105
Au
729
729
731
729
106
Bg
731
731
731
731
1.291e+38
0.2
2.130e+38
0.4
3.421e+38
0.6
107
Bu
731
741
740
739
9.030e+35
0.0
1.511e+36
0.0
2.414e+36
0.0
108
Ag
749
749
749
749
2.247e+38
0.4
1.844e+38
0.3
4.092e+38
0.7
109
Au
755
755
755
755
110
Ag
763
763
763
763
7.305e+38
1.2
8.924e+37
0.2
8.197e+38
1.4
111
Au
764
765
765
765
112
Bu
765
767
768
767
113
Bg
768
768
771
768
1.518e+37
0.0
2.486e+37
0.0
4.003e+37
0.1
114
Bu
771
786
772
785
115
Au
790
790
790
790
116
Bu
791
792
792
792
117
Ag
792
798
797
798
7.250e+37
0.1
5.565e+37
0.1
1.281e+38
0.2
118
Ag
798
799
798
799
5.497e+37
0.1
5.461e+37
0.1
1.096e+38
0.2
119
Bg
799
803
799
825
8.227e+37
0.1
7.274e+37
0.1
1.550e+38
0.3
120
Ag
825
825
825
825
6.971e+37
0.1
3.964e+37
0.1
1.094e+38
0.2
121
Bg
827
827
827
827
8.898e+37
0.1
1.286e+38
0.2
2.175e+38
0.4
122
Bg
834
834
834
834
4.478e+37
0.1
7.428e+37
0.1
1.191e+38
0.2
123
Au
850
850
861
850
124
Bu
866
872
866
868
125
Au
990
990
1002
990
126
Ag
1002
1002
1006
1002
1.693e+40
28.5
9.469e+38
1.6
1.788e+40
30.1
127
Ag
1006
1006
1007
1006
5.919e+40
99.7
1.728e+38
0.3
5.936e+40
100.0
128
Bu
1007
1015
1016
1007
5.478e+37
0.1
3.176e+35
0.0
5.510e+37
0.1
129
Bu
1016
1018
1018
1016
130
Bg
1018
1019
1018
1018
5.570e+38
0.9
8.027e+38
1.4
1.360e+39
2.3
131
Au
1019
1020
1024
1019
132
Ag
1025
1025
1025
1025
1.127e+39
1.9
3.212e+38
0.5
1.448e+39
2.4
133
Bg
1026
1026
1026
1026
3.334e+39
5.6
7.135e+38
1.2
4.047e+39
6.8
134
Bg
1031
1031
1031
1031
1.333e+37
0.0
1.261e+37
0.0
2.593e+37
0.0
135
Bu
1033
1036
1033
1036
136
Au
1036
1037
1037
1037
137
Ag
1037
1040
1039
1041
2.516e+39
4.2
3.244e+39
5.5
5.759e+39
9.7
138
Au
1041
1041
1044
1044
139
Ag
1044
1044
1048
1045
1.180e+39
2.0
1.821e+38
0.3
1.362e+39
2.3
140
Bu
1048
1058
1057
1058
141
Bg
1058
1060
1058
1058
1.983e+38
0.3
2.167e+38
0.4
4.150e+38
0.7
142
Bu
1065
1069
1065
1069
143
Au
1069
1072
1076
1076
144
Ag
1076
1076
1083
1077
6.986e+38
1.2
3.747e+38
0.6
1.073e+39
1.8
145
Ag
1083
1083
1088
1083
1.600e+39
2.7
1.371e+39
2.3
2.971e+39
5.0
146
Bu
1093
1096
1093
1096
147
Bg
1096
1115
1096
1115
1.206e+39
2.0
1.368e+39
2.3
2.574e+39
4.3
148
Bg
1115
1120
1115
1120
4.104e+38
0.7
5.570e+38
0.9
9.674e+38
1.6
149
Au
1120
1128
1124
1127
150
Au
1128
1137
1137
1128
151
Bg
1137
1152
1153
1137
1.001e+39
1.7
1.610e+39
2.7
2.612e+39
4.4
152
Bu
1153
1162
1157
1161
153
Au
1162
1174
1174
1162
154
Bg
1174
1178
1180
1174
8.346e+38
1.4
1.222e+39
2.1
2.057e+39
3.5
155
Ag
1180
1180
1180
1180
2.551e+39
4.3
2.984e+38
0.5
2.850e+39
4.8
156
Bu
1180
1188
1195
1232
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.