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CsBaCrCl6

Alexandria ALEX

Alex-ID: agm005100409 · 空间群: P312 (#149)

基础信息

化学式
CsBaCrCl6
Alex-ID
agm005100409
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
338.97
ų
晶胞参数 a
7.3331
Å
晶胞参数 b
7.3335
Å
晶胞参数 c
7.2786
Å
α 角
90.01
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsBaCrCl6
Cs
1.00 · 11.1%
Ba
1.00 · 11.1%
Cr
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-2.1611
eV/atom
校正后总能量
-39.3754
eV
原始总能量
-39.3754
eV

电子结构

间接带隙
1.8005
eV
直接带隙
1.8079
eV
费米能级态密度
0.0000
总磁矩
3.0000
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs3Cr2Cl9 BaCl2 CrCl3

计算时间

2022-08-12 10:49:11.806785

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: agm005100409).

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 agm005100409
data_agm005100409
_cell_length_a     7.33305
_cell_length_b     7.33345
_cell_length_c     7.27864
_cell_angle_alpha  90.00544
_cell_angle_beta   90.00315
_cell_angle_gamma  59.99681
_cell_volume       338.96898
_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 0.99997 0.00001 0.99999 1.00000
  Ba1 Ba 0.66663 0.66666 0.50000 1.00000
  Cr1 Cr 0.33332 0.33336 0.49998 1.00000
  Cl1 Cl 0.06997 0.33507 0.30695 1.00000
  Cl2 Cl 0.33504 0.06999 0.69304 1.00000
  Cl3 Cl 0.59490 0.33508 0.69304 1.00000
  Cl4 Cl 0.06996 0.59495 0.69300 1.00000
  Cl5 Cl 0.33504 0.59494 0.30695 1.00000
  Cl6 Cl 0.59494 0.06998 0.30696 1.00000
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