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CsMgCrI6

Alexandria ALEX

Alex-ID: agm005100173 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
CsMgCrI6
Alex-ID
agm005100173
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
416.82
ų
晶胞参数 a
7.3980
Å
晶胞参数 b
7.3980
Å
晶胞参数 c
8.7946
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成（原子分数）
组成信息
化学式
CsMgCrI6
Cs
1.00 · 11.1%
Mg
1.00 · 11.1%
Cr
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
-0.8527
eV/atom
校正后总能量
-29.0497
eV
原始总能量
-29.0497
eV

电子结构

间接带隙
1.2825
eV
直接带隙
1.2951
eV
费米能级态密度
-0.0028
总磁矩
2.9537
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs2MgI4 MgI2 CrI3

计算时间

2022-12-16 20:17:39.495580

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: agm005100173).

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 agm005100173
data_agm005100173
_cell_length_a     7.39805
_cell_length_b     7.39802
_cell_length_c     8.79462
_cell_angle_alpha  90.00231
_cell_angle_beta   89.99611
_cell_angle_gamma  59.99289
_cell_volume       416.82065
_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 0.99994 0.99999 0.99999 1.00000
  Mg1 Mg 0.33332 0.33335 0.49999 1.00000
  Cr1 Cr 0.66664 0.66667 0.49999 1.00000
  I1 I 0.98309 0.37757 0.31694 1.00000
  I2 I 0.37754 0.98311 0.68304 1.00000
  I3 I 0.63928 0.37762 0.68305 1.00000
  I4 I 0.98302 0.63935 0.68304 1.00000
  I5 I 0.37761 0.63932 0.31692 1.00000
  I6 I 0.63932 0.98306 0.31694 1.00000
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