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AsH7F12

Alexandria ALEX

Alex-ID: agm006567385 · 空间群: C2/m (#12)

基础信息

化学式
AsH7F12
Alex-ID
agm006567385
元素数
3
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
225.85
ų
晶胞参数 a
7.8555
Å
晶胞参数 b
7.8555
Å
晶胞参数 c
5.3237
Å
α 角
75.00
°
β 角
75.00
°
γ 角
45.75
°

组成

元素组成(原子分数)
组成信息
化学式
AsH7F12
As
1.00 · 5.0%
H
7.00 · 35.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0487
eV/atom
校正后总能量
-85.3487
eV
原始总能量
-85.3487
eV

电子结构

间接带隙
5.0901
eV
直接带隙
5.0915
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_10_spg5

分解产物

AsH7F12

计算时间

2024-02-29 01:42:59.720441

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: agm006567385).

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 agm006567385
data_agm006567385
_cell_length_a     7.85551
_cell_length_b     7.85551
_cell_length_c     5.32366
_cell_angle_alpha  75.00383
_cell_angle_beta   75.00383
_cell_angle_gamma  45.75141
_cell_volume       225.85265
_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
  As1 As 0.99845 0.00155 0.50000 1.00000
  H1 H 0.81424 0.82653 0.34390 1.00000
  H2 H 0.17347 0.18576 0.65610 1.00000
  H3 H 0.71985 0.73541 0.13626 1.00000
  H4 H 0.26459 0.28015 0.86374 1.00000
  H5 H 0.63233 0.63975 0.91429 1.00000
  H6 H 0.36025 0.36767 0.08571 1.00000
  H7 H 0.49899 0.50101 0.00000 1.00000
  F1 F 0.92149 0.92390 0.28217 1.00000
  F2 F 0.07610 0.07851 0.71783 1.00000
  F3 F 0.57304 0.57468 0.84568 1.00000
  F4 F 0.42532 0.42696 0.15432 1.00000
  F5 F 0.71200 0.72522 0.95209 1.00000
  F6 F 0.27478 0.28800 0.04791 1.00000
  F7 F 0.86793 0.27649 0.30666 1.00000
  F8 F 0.72351 0.13207 0.69334 1.00000
  F9 F 0.12897 0.72678 0.69369 1.00000
  F10 F 0.27322 0.87103 0.30631 1.00000
  F11 F 0.74029 0.75882 0.36636 1.00000
  F12 F 0.24118 0.25971 0.63364 1.00000
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