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CsHoCoI6

Alexandria ALEX

Alex-ID: agm005100205 · 空间群: P312 (#149)

基础信息

化学式
CsHoCoI6
Alex-ID
agm005100205
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
438.51
ų
晶胞参数 a
7.6138
Å
晶胞参数 b
7.6138
Å
晶胞参数 c
8.7493
Å
α 角
89.87
°
β 角
90.13
°
γ 角
59.84
°

组成

元素组成(原子分数)
组成信息
化学式
CsHoCoI6
Cs
1.00 · 11.1%
Ho
1.00 · 11.1%
Co
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.9270
eV/atom
校正后总能量
-30.2027
eV
原始总能量
-30.2027
eV

电子结构

间接带隙
0.3684
eV
直接带隙
0.4139
eV
费米能级态密度
1.6123
总磁矩
3.0144
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

Cs3Ho2I9 HoI3 Co CoI3

计算时间

2022-12-14 20:38:53.019881

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: agm005100205).

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 agm005100205
data_agm005100205
_cell_length_a     7.61379
_cell_length_b     7.61384
_cell_length_c     8.74925
_cell_angle_alpha  89.86859
_cell_angle_beta   90.13318
_cell_angle_gamma  59.83504
_cell_volume       438.50745
_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 0.99999 0.00001 0.99998 1.00000
  Ho1 Ho 0.66654 0.66658 0.50001 1.00000
  Co1 Co 0.33262 0.33265 0.49999 1.00000
  I1 I 0.01983 0.36060 0.31006 1.00000
  I2 I 0.36058 0.01985 0.68993 1.00000
  I3 I 0.61391 0.36708 0.69352 1.00000
  I4 I 0.01969 0.61959 0.69086 1.00000
  I5 I 0.36704 0.61395 0.30645 1.00000
  I6 I 0.61957 0.01974 0.30912 1.00000
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