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Cs5CeS5

Alexandria ALEX

Alex-ID: agm003673450 · 空间群: C2/m (#12)

基础信息

化学式
Cs5CeS5
Alex-ID
agm003673450
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
455.43
ų
晶胞参数 a
6.5331
Å
晶胞参数 b
8.5380
Å
晶胞参数 c
9.3874
Å
α 角
108.16
°
β 角
90.00
°
γ 角
112.49
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5CeS5
Cs
5.00 · 45.5%
Ce
1.00 · 9.1%
S
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1342
eV/atom
形成能
-1.4574
eV/atom
校正后总能量
-46.8850
eV
原始总能量
-43.5677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0293
eV
费米能级态密度
10.8181
总磁矩
1.0790
μB

其他信息

原型 ID

AB5C5_40_spg12

分解产物

Cs2CeS3 Cs2S CsS

计算时间

2022-04-09 18:02:13.338567

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: agm003673450).

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 agm003673450
data_agm003673450
_cell_length_a     6.53313
_cell_length_b     8.53797
_cell_length_c     9.38741
_cell_angle_alpha  108.15949
_cell_angle_beta   90.00000
_cell_angle_gamma  112.49439
_cell_volume       455.43177
_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 0.69682 0.39365 0.30440 1.00000
  Cs2 Cs 0.67126 0.34251 0.83751 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.32874 0.65749 0.16249 1.00000
  Cs5 Cs 0.30318 0.60635 0.69560 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  S1 S 0.87313 0.74626 0.13077 1.00000
  S2 S 0.86934 0.73868 0.72268 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13066 0.26132 0.27732 1.00000
  S5 S 0.12687 0.25374 0.86923 1.00000
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