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CaH6F12

Alexandria ALEX

Alex-ID: agm007347748 · 空间群: P-1 (#2)

基础信息

化学式
CaH6F12
Alex-ID
agm007347748
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
249.63
ų
晶胞参数 a
5.7283
Å
晶胞参数 b
6.5189
Å
晶胞参数 c
7.6419
Å
α 角
106.98
°
β 角
86.63
°
γ 角
113.56
°

组成

元素组成(原子分数)
组成信息
化学式
CaH6F12
Ca
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-1.9286
eV/atom
校正后总能量
-75.1298
eV
原始总能量
-75.1298
eV

电子结构

间接带隙
2.3552
eV
直接带隙
2.3856
eV
费米能级态密度
0.0000
总磁矩
0.1093
μB

其他信息

原型 ID

AB6C12_703_spg2

分解产物

CaH2F6 HF8 HF

计算时间

2024-05-14 04:08:45.868321

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: agm007347748).

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 agm007347748
data_agm007347748
_cell_length_a     5.72833
_cell_length_b     6.51891
_cell_length_c     7.64193
_cell_angle_alpha  106.97629
_cell_angle_beta   86.63302
_cell_angle_gamma  113.56066
_cell_volume       249.63348
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57607 0.12512 0.21060 1.00000
  H2 H 0.15203 0.67333 0.38671 1.00000
  H3 H 0.89779 0.65910 0.20913 1.00000
  H4 H 0.42393 0.87488 0.78940 1.00000
  H5 H 0.84797 0.32667 0.61329 1.00000
  H6 H 0.10221 0.34090 0.79087 1.00000
  F1 F 0.33642 0.10563 0.20159 1.00000
  F2 F 0.75848 0.13350 0.21330 1.00000
  F3 F 0.14892 0.33835 0.91344 1.00000
  F4 F 0.66358 0.89437 0.79841 1.00000
  F5 F 0.24152 0.86650 0.78670 1.00000
  F6 F 0.85108 0.66165 0.08656 1.00000
  F7 F 0.57979 0.31026 0.62875 1.00000
  F8 F 0.38093 0.42566 0.29520 1.00000
  F9 F 0.97852 0.66895 0.38546 1.00000
  F10 F 0.42021 0.68974 0.37125 1.00000
  F11 F 0.61907 0.57434 0.70480 1.00000
  F12 F 0.02148 0.33105 0.61454 1.00000
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