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Cs3CeHo3Se8

Alexandria ALEX

Alex-ID: agm043262003 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs3CeHo3Se8
Alex-ID
agm043262003
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
522.99
ų
晶胞参数 a
8.4192
Å
晶胞参数 b
8.4192
Å
晶胞参数 c
9.8118
Å
α 角
64.57
°
β 角
115.43
°
γ 角
120.01
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3CeHo3Se8
Cs
3.00 · 20.0%
Ce
1.00 · 6.7%
Ho
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-1.7211
eV/atom
校正后总能量
-75.9794
eV
原始总能量
-75.9794
eV

电子结构

间接带隙
0.8566
eV
直接带隙
0.8606
eV
费米能级态密度
-0.1899
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Cs2Ce(HoSe3)2 CsHoSe2

计算时间

2025-03-08 06:28:04

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: agm043262003).

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 agm043262003
data_agm043262003
_cell_length_a     8.41917
_cell_length_b     8.41917
_cell_length_c     9.81175
_cell_angle_alpha  64.57003
_cell_angle_beta   115.42997
_cell_angle_gamma  120.01347
_cell_volume       522.99091
_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 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.00000 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.72777 0.27223 0.68325 1.00000
  Se2 Se 0.27223 0.72777 0.31675 1.00000
  Se3 Se 0.22772 0.77228 0.68220 1.00000
  Se4 Se 0.77228 0.22772 0.31780 1.00000
  Se5 Se 0.72689 0.77232 0.68218 1.00000
  Se6 Se 0.27311 0.22768 0.31782 1.00000
  Se7 Se 0.22768 0.27311 0.68218 1.00000
  Se8 Se 0.77232 0.72689 0.31782 1.00000
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