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Cs2CrF

Alexandria ALEX

Alex-ID: agm005491374 · 空间群: I-42d (#122)

基础信息

化学式
Cs2CrF
Alex-ID
agm005491374
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
401.10
ų
晶胞参数 a
8.0930
Å
晶胞参数 b
8.0930
Å
晶胞参数 c
8.0930
Å
α 角
114.00
°
β 角
114.00
°
γ 角
100.75
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CrF
Cs
4.00 · 50.0%
Cr
2.00 · 25.0%
F
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4986
eV/atom
形成能
-0.9391
eV/atom
校正后总能量
-33.0262
eV
原始总能量
-29.0002
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.5740
eV
费米能级态密度
0.6973
总磁矩
10.0407
μB

其他信息

原型 ID

ABC2_784_spg122

分解产物

Cs Cr CsF

计算时间

2023-03-18 22:53:21.139673

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: agm005491374).

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 agm005491374
data_agm005491374
_cell_length_a     8.09298
_cell_length_b     8.09298
_cell_length_c     8.09298
_cell_angle_alpha  114.00240
_cell_angle_beta   114.00240
_cell_angle_gamma  100.74568
_cell_volume       401.09876
_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
  Cs1 Cs 0.37500 0.76588 0.89088 1.00000
  Cs2 Cs 0.87500 0.48412 0.10912 1.00000
  Cs3 Cs 0.23412 0.12500 0.60912 1.00000
  Cs4 Cs 0.51588 0.62500 0.39088 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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