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Cs3Ce2CuSe6

Alexandria ALEX

Alex-ID: agm004635573 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Ce2CuSe6
Alex-ID
agm004635573
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
404.50
ų
晶胞参数 a
7.7444
Å
晶胞参数 b
7.7444
Å
晶胞参数 c
8.5171
Å
α 角
97.10
°
β 角
97.10
°
γ 角
124.76
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Ce2CuSe6
Cs
3.00 · 25.0%
Ce
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1341
eV/atom
形成能
-1.2539
eV/atom
校正后总能量
-54.5873
eV
原始总能量
-54.5873
eV

电子结构

间接带隙
0.3107
eV
直接带隙
0.3211
eV
费米能级态密度
1.4035
总磁矩
0.2372
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

Cs2CeSe3 CsCeCuSe3

计算时间

2022-06-27 05:00:04.555578

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: agm004635573).

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 agm004635573
data_agm004635573
_cell_length_a     7.74440
_cell_length_b     7.74440
_cell_length_c     8.51711
_cell_angle_alpha  97.09587
_cell_angle_beta   97.09587
_cell_angle_gamma  124.75931
_cell_volume       404.49513
_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 0.14936 0.85064 0.50000 1.00000
  Cs2 Cs 0.85064 0.14936 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.33467 0.66533 0.00000 1.00000
  Ce2 Ce 0.66533 0.33467 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94224 0.56397 0.80007 1.00000
  Se2 Se 0.75490 0.75490 0.14817 1.00000
  Se3 Se 0.05776 0.43603 0.19993 1.00000
  Se4 Se 0.56397 0.94224 0.80007 1.00000
  Se5 Se 0.24510 0.24510 0.85183 1.00000
  Se6 Se 0.43603 0.05776 0.19993 1.00000
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