Cs2B12H2OF12
Alexandria ALEXAlex-ID: agm005251052 · 空间群: P2_12_12_1 (#19)
基础信息
化学式
Cs2B12H2OF12
Alex-ID
agm005251052
元素数
5
位点数
116
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
1,635.66
ų
晶胞参数 a
10.0871
Å
晶胞参数 b
10.5552
Å
晶胞参数 c
15.3626
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Cs2B12H2OF12
Cs
8.00 · 6.9%
B
48.00 · 41.4%
H
8.00 · 6.9%
O
4.00 · 3.4%
F
48.00 · 41.4%
能量与稳定性
凸包上方能量
0.1495
eV/atom
形成能
-2.0329
eV/atom
校正后总能量
-677.1185
eV
原始总能量
-674.3093
eV
电子结构
间接带隙
2.7325
eV
直接带隙
2.7389
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C2D12E12_1_spg19
分解产物
B6O Cs(BH)6 BF3 CsBF4 B
计算时间
2024-10-05 10:56:44
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251052).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005251052
data_agm005251052
_cell_length_a 10.08705
_cell_length_b 10.55520
_cell_length_c 15.36257
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1635.66489
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.95843 0.99541 0.11045 1.00000
Cs2 Cs 0.54157 0.00459 0.61045 1.00000
Cs3 Cs 0.45843 0.50459 0.88955 1.00000
Cs4 Cs 0.04157 0.49541 0.38955 1.00000
Cs5 Cs 0.41984 0.68160 0.20922 1.00000
Cs6 Cs 0.08016 0.31840 0.70922 1.00000
Cs7 Cs 0.91984 0.81840 0.79078 1.00000
Cs8 Cs 0.58016 0.18160 0.29078 1.00000
B1 B 0.04566 0.99234 0.55142 1.00000
B2 B 0.45434 0.00766 0.05142 1.00000
B3 B 0.54566 0.50766 0.44858 1.00000
B4 B 0.95434 0.49234 0.94858 1.00000
B5 B 0.18653 0.08210 0.51432 1.00000
B6 B 0.31347 0.91790 0.01432 1.00000
B7 B 0.68653 0.41790 0.48568 1.00000
B8 B 0.81347 0.58210 0.98568 1.00000
B9 B 0.19470 0.91315 0.51580 1.00000
B10 B 0.30530 0.08685 0.01580 1.00000
B11 B 0.69470 0.58685 0.48420 1.00000
B12 B 0.80530 0.41315 0.98420 1.00000
B13 B 0.03490 0.85277 0.48605 1.00000
B14 B 0.46510 0.14723 0.98605 1.00000
B15 B 0.53490 0.64723 0.51395 1.00000
B16 B 0.96510 0.35277 0.01395 1.00000
B17 B 0.92582 0.98622 0.46615 1.00000
B18 B 0.57418 0.01378 0.96615 1.00000
B19 B 0.42582 0.51378 0.53385 1.00000
B20 B 0.07418 0.48622 0.03385 1.00000
B21 B 0.02267 0.12830 0.48351 1.00000
B22 B 0.47733 0.87170 0.98351 1.00000
B23 B 0.52267 0.37170 0.51649 1.00000
B24 B 0.97733 0.62830 0.01649 1.00000
B25 B 0.26121 0.99951 0.42510 1.00000
B26 B 0.23879 0.00049 0.92510 1.00000
B27 B 0.76121 0.50049 0.57490 1.00000
B28 B 0.73879 0.49951 0.07490 1.00000
B29 B 0.16587 0.85734 0.40700 1.00000
B30 B 0.33413 0.14266 0.90700 1.00000
B31 B 0.66587 0.64266 0.59300 1.00000
B32 B 0.83413 0.35734 0.09300 1.00000
B33 B 0.00040 0.90281 0.37678 1.00000
B34 B 0.49960 0.09719 0.87678 1.00000
B35 B 0.50040 0.59719 0.62322 1.00000
B36 B 0.99960 0.40281 0.12322 1.00000
B37 B 0.99281 0.07252 0.37517 1.00000
B38 B 0.50719 0.92748 0.87517 1.00000
B39 B 0.49281 0.42748 0.62483 1.00000
B40 B 0.00719 0.57252 0.12483 1.00000
B41 B 0.15381 0.13251 0.40473 1.00000
B42 B 0.34619 0.86749 0.90473 1.00000
B43 B 0.65381 0.36749 0.59527 1.00000
B44 B 0.84619 0.63251 0.09527 1.00000
B45 B 0.14169 0.99295 0.33930 1.00000
B46 B 0.35831 0.00705 0.83930 1.00000
B47 B 0.64169 0.50705 0.66070 1.00000
B48 B 0.85831 0.49295 0.16070 1.00000
H1 H 0.71516 0.83254 0.31461 1.00000
H2 H 0.78484 0.16746 0.81461 1.00000
H3 H 0.21516 0.66746 0.68539 1.00000
H4 H 0.28484 0.33254 0.18539 1.00000
H5 H 0.59000 0.84740 0.37110 1.00000
H6 H 0.91000 0.15260 0.87110 1.00000
H7 H 0.09000 0.65260 0.62890 1.00000
H8 H 0.41000 0.34740 0.12890 1.00000
O1 O 0.62372 0.86305 0.31246 1.00000
O2 O 0.87628 0.13695 0.81246 1.00000
O3 O 0.12372 0.63695 0.68754 1.00000
O4 O 0.37628 0.36305 0.18754 1.00000
F1 F 0.00997 0.99414 0.63926 1.00000
F2 F 0.49003 0.00586 0.13926 1.00000
F3 F 0.50997 0.50586 0.36074 1.00000
F4 F 0.99003 0.49414 0.86074 1.00000
F5 F 0.25716 0.15482 0.57450 1.00000
F6 F 0.24284 0.84518 0.07450 1.00000
F7 F 0.75716 0.34518 0.42550 1.00000
F8 F 0.74284 0.65482 0.92550 1.00000
F9 F 0.27324 0.84968 0.57609 1.00000
F10 F 0.22676 0.15032 0.07609 1.00000
F11 F 0.77324 0.65032 0.42391 1.00000
F12 F 0.72676 0.34968 0.92391 1.00000
F13 F 0.99517 0.73654 0.52140 1.00000
F14 F 0.50483 0.26346 0.02140 1.00000
F15 F 0.49517 0.76346 0.47860 1.00000
F16 F 0.00483 0.23654 0.97860 1.00000
F17 F 0.78958 0.98297 0.48222 1.00000
F18 F 0.71042 0.01703 0.98222 1.00000
F19 F 0.28958 0.51703 0.51778 1.00000
F20 F 0.21042 0.48297 0.01778 1.00000
F21 F 0.97244 0.24117 0.51769 1.00000
F22 F 0.52756 0.75883 0.01769 1.00000
F23 F 0.47244 0.25883 0.48231 1.00000
F24 F 0.02756 0.74117 0.98231 1.00000
F25 F 0.39744 0.00567 0.40817 1.00000
F26 F 0.10256 0.99433 0.90817 1.00000
F27 F 0.89744 0.49433 0.59183 1.00000
F28 F 0.60256 0.50567 0.09183 1.00000
F29 F 0.22202 0.74577 0.37385 1.00000
F30 F 0.27798 0.25423 0.87385 1.00000
F31 F 0.72202 0.75423 0.62615 1.00000
F32 F 0.77798 0.24577 0.12615 1.00000
F33 F 0.92602 0.83305 0.31663 1.00000
F34 F 0.57398 0.16695 0.81663 1.00000
F35 F 0.42602 0.66695 0.68337 1.00000
F36 F 0.07398 0.33305 0.18337 1.00000
F37 F 0.20149 0.24713 0.37177 1.00000
F38 F 0.29851 0.75287 0.87177 1.00000
F39 F 0.70149 0.25287 0.62823 1.00000
F40 F 0.79851 0.74713 0.12823 1.00000
F41 F 0.91074 0.13313 0.31472 1.00000
F42 F 0.58926 0.86687 0.81472 1.00000
F43 F 0.41074 0.36687 0.68528 1.00000
F44 F 0.08926 0.63313 0.18528 1.00000
F45 F 0.17769 0.99110 0.25167 1.00000
F46 F 0.32231 0.00890 0.75167 1.00000
F47 F 0.67769 0.50890 0.74833 1.00000
F48 F 0.82231 0.49110 0.24833 1.00000
