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CsRb2CrF5

Alexandria ALEX

Alex-ID: agm005178144 · 空间群: Immm (#71)

基础信息

化学式
CsRb2CrF5
Alex-ID
agm005178144
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
188.41
ų
晶胞参数 a
4.5806
Å
晶胞参数 b
6.4601
Å
晶胞参数 c
7.4980
Å
α 角
115.52
°
β 角
107.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsRb2CrF5
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Cr
1.00 · 11.1%
F
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0341
eV/atom
形成能
-2.9148
eV/atom
校正后总能量
-45.7509
eV
原始总能量
-43.7379
eV

电子结构

间接带隙
1.3114
eV
直接带隙
2.1901
eV
费米能级态密度
-0.0007
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D5_365_spg71

分解产物

Rb3CrF6 Cs2RbCrF6 RbF Cr

计算时间

2023-01-20 12:02:15.224870

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: agm005178144).

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 agm005178144
data_agm005178144
_cell_length_a     4.58061
_cell_length_b     6.46009
_cell_length_c     7.49803
_cell_angle_alpha  115.51744
_cell_angle_beta   107.78551
_cell_angle_gamma  90.00000
_cell_volume       188.41411
_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 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.21292 0.21292 0.42584 1.00000
  Rb2 Rb 0.78708 0.78708 0.57416 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.61866 0.89614 0.23733 1.00000
  F2 F 0.38134 0.10386 0.76267 1.00000
  F3 F 0.38134 0.65881 0.76267 1.00000
  F4 F 0.61866 0.34119 0.23733 1.00000
  F5 F 0.00000 0.00000 0.00000 1.00000
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