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CrH4F8

Alexandria ALEX

Alex-ID: agm007336403 · 空间群: P-1 (#2)

基础信息

化学式
CrH4F8
Alex-ID
agm007336403
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
146.16
ų
晶胞参数 a
3.0424
Å
晶胞参数 b
5.5646
Å
晶胞参数 c
9.9215
Å
α 角
64.90
°
β 角
91.04
°
γ 角
104.95
°

组成

元素组成(原子分数)
组成信息
化学式
CrH4F8
Cr
1.00 · 7.7%
H
4.00 · 30.8%
F
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-2.1149
eV/atom
校正后总能量
-61.4401
eV
原始总能量
-59.4271
eV

电子结构

间接带隙
1.1892
eV
直接带隙
1.3655
eV
费米能级态密度
-0.0019
总磁矩
2.0000
μB

其他信息

原型 ID

AB4C8_511_spg12

分解产物

CrF4 HF

计算时间

2024-03-26 07:24:43.214119

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: agm007336403).

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 agm007336403
data_agm007336403
_cell_length_a     3.04245
_cell_length_b     5.56461
_cell_length_c     9.92146
_cell_angle_alpha  64.89784
_cell_angle_beta   91.04056
_cell_angle_gamma  104.94946
_cell_volume       146.15626
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.47389 0.25397 0.48232 1.00000
  H2 H 0.69092 0.11926 0.35048 1.00000
  H3 H 0.30908 0.88074 0.64952 1.00000
  H4 H 0.52611 0.74603 0.51768 1.00000
  F1 F 0.32289 0.17749 0.58615 1.00000
  F2 F 0.67240 0.30221 0.33911 1.00000
  F3 F 0.10096 0.20034 0.10222 1.00000
  F4 F 0.67711 0.82251 0.41385 1.00000
  F5 F 0.89904 0.79966 0.89778 1.00000
  F6 F 0.32760 0.69779 0.66089 1.00000
  F7 F 0.39658 0.78954 0.11713 1.00000
  F8 F 0.60342 0.21046 0.88287 1.00000
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