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CdB2XeF10

Alexandria ALEX

Alex-ID: agm005252279 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
CdB2XeF10
Alex-ID
agm005252279
元素数
4
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
860.01
ų
晶胞参数 a
9.2154
Å
晶胞参数 b
8.9882
Å
晶胞参数 c
11.1030
Å
α 角
69.25
°
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
CdB2XeF10
Cd
4.00 · 7.1%
B
8.00 · 14.3%
Xe
4.00 · 7.1%
F
40.00 · 71.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.5415
eV/atom
校正后总能量
-256.3871
eV
原始总能量
-256.3871
eV

电子结构

间接带隙
2.8766
eV
直接带隙
2.8786
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D10_60_spg14

分解产物

CdB2XeF10

计算时间

2024-10-03 23:17:53

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: agm005252279).

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 agm005252279
data_agm005252279
_cell_length_a     9.21536
_cell_length_b     8.98819
_cell_length_c     11.10301
_cell_angle_alpha  69.25050
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       860.00506
_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
  Cd1 Cd 0.53594 0.65518 0.63434 1.00000
  Cd2 Cd 0.96406 0.15518 0.63434 1.00000
  Cd3 Cd 0.03594 0.84482 0.36566 1.00000
  Cd4 Cd 0.46406 0.34482 0.36566 1.00000
  B1 B 0.60109 0.22563 0.70586 1.00000
  B2 B 0.10109 0.27437 0.29414 1.00000
  B3 B 0.39891 0.77437 0.29414 1.00000
  B4 B 0.71884 0.02770 0.42534 1.00000
  B5 B 0.89891 0.72563 0.70586 1.00000
  B6 B 0.78116 0.52770 0.42534 1.00000
  B7 B 0.21884 0.47230 0.57466 1.00000
  B8 B 0.28116 0.97230 0.57466 1.00000
  Xe1 Xe 0.29807 0.65346 0.94345 1.00000
  Xe2 Xe 0.70193 0.34654 0.05655 1.00000
  Xe3 Xe 0.20193 0.15346 0.94345 1.00000
  Xe4 Xe 0.79807 0.84654 0.05655 1.00000
  F1 F 0.50009 0.12455 0.78504 1.00000
  F2 F 0.47024 0.57838 0.84939 1.00000
  F3 F 0.90449 0.87852 0.71969 1.00000
  F4 F 0.52976 0.42162 0.15061 1.00000
  F5 F 0.68069 0.60693 0.47868 1.00000
  F6 F 0.74501 0.16193 0.74034 1.00000
  F7 F 0.70336 0.46122 0.34613 1.00000
  F8 F 0.92162 0.74580 0.57374 1.00000
  F9 F 0.97024 0.92162 0.15061 1.00000
  F10 F 0.63499 0.77284 0.96720 1.00000
  F11 F 0.49991 0.87545 0.21496 1.00000
  F12 F 0.79664 0.96122 0.34613 1.00000
  F13 F 0.42162 0.75420 0.42626 1.00000
  F14 F 0.13499 0.72716 0.03280 1.00000
  F15 F 0.61847 0.14072 0.34681 1.00000
  F16 F 0.25499 0.83807 0.25966 1.00000
  F17 F 0.40449 0.62148 0.28031 1.00000
  F18 F 0.09551 0.12148 0.28031 1.00000
  F19 F 0.88153 0.64072 0.34681 1.00000
  F20 F 0.02976 0.07838 0.84939 1.00000
  F21 F 0.18069 0.89307 0.52132 1.00000
  F22 F 0.85524 0.40998 0.52449 1.00000
  F23 F 0.24501 0.33807 0.25966 1.00000
  F24 F 0.81931 0.10693 0.47868 1.00000
  F25 F 0.11847 0.35928 0.65319 1.00000
  F26 F 0.59551 0.37852 0.71969 1.00000
  F27 F 0.20336 0.03878 0.65387 1.00000
  F28 F 0.07838 0.25420 0.42626 1.00000
  F29 F 0.38153 0.85928 0.65319 1.00000
  F30 F 0.64476 0.90998 0.52449 1.00000
  F31 F 0.75499 0.66193 0.74034 1.00000
  F32 F 0.36501 0.22716 0.03280 1.00000
  F33 F 0.29664 0.53878 0.65387 1.00000
  F34 F 0.14476 0.59002 0.47551 1.00000
  F35 F 0.86501 0.27284 0.96720 1.00000
  F36 F 0.99991 0.62455 0.78504 1.00000
  F37 F 0.00009 0.37545 0.21496 1.00000
  F38 F 0.57838 0.24580 0.57374 1.00000
  F39 F 0.31931 0.39307 0.52132 1.00000
  F40 F 0.35524 0.09002 0.47551 1.00000
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