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Cr5H2F2

Alexandria ALEX

Alex-ID: agm007355232 · 空间群: C2/m (#12)

基础信息

化学式
Cr5H2F2
Alex-ID
agm007355232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
140.45
ų
晶胞参数 a
3.1241
Å
晶胞参数 b
3.1241
Å
晶胞参数 c
16.9633
Å
α 角
81.69
°
β 角
81.69
°
γ 角
59.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cr5H2F2
Cr
5.00 · 55.6%
H
2.00 · 22.2%
F
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.6917
eV/atom
形成能
-0.3001
eV/atom
校正后总能量
-60.1384
eV
原始总能量
-50.0734
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
1.6027
总磁矩
-0.5643
μB

其他信息

原型 ID

A2B2C5_1216_spg164

分解产物

CrH Cr CrF2

计算时间

2024-03-05 06:33:08.351533

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: agm007355232).

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 agm007355232
data_agm007355232
_cell_length_a     3.12407
_cell_length_b     3.12407
_cell_length_c     16.96326
_cell_angle_alpha  81.68651
_cell_angle_beta   81.68651
_cell_angle_gamma  59.35715
_cell_volume       140.45341
_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 0.72131 0.72131 0.71495 1.00000
  Cr2 Cr 0.27869 0.27869 0.28505 1.00000
  Cr3 Cr 0.87831 0.87831 0.42140 1.00000
  Cr4 Cr 0.12169 0.12169 0.57860 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96854 0.96854 0.24364 1.00000
  H2 H 0.03146 0.03146 0.75636 1.00000
  F1 F 0.62769 0.62769 0.06306 1.00000
  F2 F 0.37231 0.37231 0.93694 1.00000
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