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Cs2Ca2Be3F12

Alexandria ALEX

Alex-ID: agm005258068 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
Cs2Ca2Be3F12
Alex-ID
agm005258068
元素数
4
位点数
76
空间群
P2_13 (#198)
晶系
cubic
体积
1,266.84
ų
晶胞参数 a
10.8203
Å
晶胞参数 b
10.8203
Å
晶胞参数 c
10.8203
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
Cs2Ca2Be3F12
Cs
8.00 · 10.5%
Ca
8.00 · 10.5%
Be
12.00 · 15.8%
F
48.00 · 63.2%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.7325
eV/atom
校正后总能量
-419.4361
eV
原始总能量
-419.4361
eV

电子结构

间接带隙
7.1094
eV
直接带隙
7.1094
eV
费米能级态密度
0.0000
总磁矩
-0.0015
μB

其他信息

原型 ID

A2B2C3D12_1_spg198

分解产物

Cs2Ca2Be3F12

计算时间

2023-01-19 14:04:02.880747

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: agm005258068).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005258068
data_agm005258068
_cell_length_a     10.82033
_cell_length_b     10.82033
_cell_length_c     10.82033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1266.83962
_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 0.93704 0.56296 0.43704 1.00000
  Cs2 Cs 0.43704 0.93704 0.56296 1.00000
  Cs3 Cs 0.56296 0.43704 0.93704 1.00000
  Cs4 Cs 0.20547 0.70547 0.79453 1.00000
  Cs5 Cs 0.79453 0.20547 0.70547 1.00000
  Cs6 Cs 0.29453 0.29453 0.29453 1.00000
  Cs7 Cs 0.70547 0.79453 0.20547 1.00000
  Cs8 Cs 0.06296 0.06296 0.06296 1.00000
  Ca1 Ca 0.91776 0.41776 0.08224 1.00000
  Ca2 Ca 0.58224 0.58224 0.58224 1.00000
  Ca3 Ca 0.08224 0.91776 0.41776 1.00000
  Ca4 Ca 0.34448 0.65552 0.15552 1.00000
  Ca5 Ca 0.65552 0.15552 0.34448 1.00000
  Ca6 Ca 0.15552 0.34448 0.65552 1.00000
  Ca7 Ca 0.84448 0.84448 0.84448 1.00000
  Ca8 Ca 0.41776 0.08224 0.91776 1.00000
  Be1 Be 0.73633 0.12404 0.03039 1.00000
  Be2 Be 0.46961 0.26367 0.62404 1.00000
  Be3 Be 0.53039 0.76367 0.87596 1.00000
  Be4 Be 0.23633 0.37596 0.96961 1.00000
  Be5 Be 0.96961 0.23633 0.37596 1.00000
  Be6 Be 0.03039 0.73633 0.12404 1.00000
  Be7 Be 0.87596 0.53039 0.76367 1.00000
  Be8 Be 0.26367 0.62404 0.46961 1.00000
  Be9 Be 0.37596 0.96961 0.23633 1.00000
  Be10 Be 0.76367 0.87596 0.53039 1.00000
  Be11 Be 0.62404 0.46961 0.26367 1.00000
  Be12 Be 0.12404 0.03039 0.73633 1.00000
  F1 F 0.48216 0.18188 0.74352 1.00000
  F2 F 0.83244 0.23832 0.42168 1.00000
  F3 F 0.18188 0.74352 0.48216 1.00000
  F4 F 0.57832 0.33244 0.26168 1.00000
  F5 F 0.98216 0.31812 0.25648 1.00000
  F6 F 0.70556 0.97683 0.44394 1.00000
  F7 F 0.76168 0.92168 0.66756 1.00000
  F8 F 0.55606 0.20556 0.52317 1.00000
  F9 F 0.98844 0.60156 0.15343 1.00000
  F10 F 0.20556 0.52317 0.55606 1.00000
  F11 F 0.23832 0.42168 0.83244 1.00000
  F12 F 0.92168 0.66756 0.76168 1.00000
  F13 F 0.97683 0.44394 0.70556 1.00000
  F14 F 0.31812 0.25648 0.98216 1.00000
  F15 F 0.34657 0.01156 0.10156 1.00000
  F16 F 0.29444 0.47683 0.05606 1.00000
  F17 F 0.47683 0.05606 0.29444 1.00000
  F18 F 0.01156 0.10156 0.34657 1.00000
  F19 F 0.25648 0.98216 0.31812 1.00000
  F20 F 0.74352 0.48216 0.18188 1.00000
  F21 F 0.01784 0.81812 0.24352 1.00000
  F22 F 0.48844 0.89844 0.84657 1.00000
  F23 F 0.66756 0.76168 0.92168 1.00000
  F24 F 0.10156 0.34657 0.01156 1.00000
  F25 F 0.39844 0.65343 0.51156 1.00000
  F26 F 0.26168 0.57832 0.33244 1.00000
  F27 F 0.07832 0.16756 0.73832 1.00000
  F28 F 0.05606 0.29444 0.47683 1.00000
  F29 F 0.84657 0.48844 0.89844 1.00000
  F30 F 0.79444 0.02317 0.94394 1.00000
  F31 F 0.44394 0.70556 0.97683 1.00000
  F32 F 0.60156 0.15343 0.98844 1.00000
  F33 F 0.52317 0.55606 0.20556 1.00000
  F34 F 0.51156 0.39844 0.65343 1.00000
  F35 F 0.15343 0.98844 0.60156 1.00000
  F36 F 0.68188 0.75648 0.51784 1.00000
  F37 F 0.33244 0.26168 0.57832 1.00000
  F38 F 0.02317 0.94394 0.79444 1.00000
  F39 F 0.89844 0.84657 0.48844 1.00000
  F40 F 0.81812 0.24352 0.01784 1.00000
  F41 F 0.73832 0.07832 0.16756 1.00000
  F42 F 0.42168 0.83244 0.23832 1.00000
  F43 F 0.75648 0.51784 0.68188 1.00000
  F44 F 0.24352 0.01784 0.81812 1.00000
  F45 F 0.16756 0.73832 0.07832 1.00000
  F46 F 0.94394 0.79444 0.02317 1.00000
  F47 F 0.65343 0.51156 0.39844 1.00000
  F48 F 0.51784 0.68188 0.75648 1.00000
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