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Ce(SeS3)2

Alexandria ALEX

Alex-ID: agm005673698 · 空间群: C2/m (#12)

基础信息

化学式
Ce(SeS3)2
Alex-ID
agm005673698
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
238.64
ų
晶胞参数 a
3.9551
Å
晶胞参数 b
15.9391
Å
晶胞参数 c
8.1748
Å
α 角
151.34
°
β 角
90.06
°
γ 角
97.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(SeS3)2
Ce
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0894
eV/atom
形成能
-0.9535
eV/atom
校正后总能量
-46.2617
eV
原始总能量
-42.2809
eV

电子结构

间接带隙
0.5362
eV
直接带隙
0.6183
eV
费米能级态密度
-0.4998
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3327_spg12

分解产物

SeS7 CeS3 Se

计算时间

2023-07-10 12:43:25.970697

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: agm005673698).

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 agm005673698
data_agm005673698
_cell_length_a     3.95506
_cell_length_b     15.93906
_cell_length_c     8.17479
_cell_angle_alpha  151.34467
_cell_angle_beta   90.06082
_cell_angle_gamma  97.10205
_cell_volume       238.64153
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.32823 0.15559 0.88640 1.00000
  Se2 Se 0.67177 0.84441 0.11360 1.00000
  S1 S 0.13023 0.75795 0.53975 1.00000
  S2 S 0.86977 0.24205 0.46025 1.00000
  S3 S 0.68923 0.87807 0.42080 1.00000
  S4 S 0.01756 0.53378 0.30641 1.00000
  S5 S 0.31077 0.12193 0.57920 1.00000
  S6 S 0.98244 0.46622 0.69359 1.00000
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