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Ce8AsS7

Alexandria ALEX

Alex-ID: agm044891644 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ce8AsS7
Alex-ID
agm044891644
元素数
3
位点数
16
空间群
Fm-3m (#225)
晶系
cubic
体积
374.10
ų
晶胞参数 a
8.0879
Å
晶胞参数 b
8.0879
Å
晶胞参数 c
8.0879
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8AsS7
Ce
8.00 · 50.0%
As
1.00 · 6.3%
S
7.00 · 43.8%

能量与稳定性

凸包上方能量
0.0016
eV/atom
形成能
-2.2557
eV/atom
校正后总能量
-117.1042
eV
原始总能量
-112.4600
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
37.2622
总磁矩
4.2269
μB

其他信息

原型 ID

AB7C8_4_spg225

分解产物

Ce3As2S CeS

计算时间

2024-11-27 03:45:26.808357

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: agm044891644).

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 agm044891644
data_agm044891644
_cell_length_a     8.08789
_cell_length_b     8.08789
_cell_length_c     8.08789
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       374.10200
_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 0.75373 0.24627 0.75373 1.00000
  Ce2 Ce 0.75373 0.75373 0.24627 1.00000
  Ce3 Ce 0.25000 0.25000 0.25000 1.00000
  Ce4 Ce 0.75373 0.24627 0.24627 1.00000
  Ce5 Ce 0.24627 0.75373 0.75373 1.00000
  Ce6 Ce 0.75000 0.75000 0.75000 1.00000
  Ce7 Ce 0.24627 0.24627 0.75373 1.00000
  Ce8 Ce 0.24627 0.75373 0.24627 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.50000 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.50000 0.50000 0.00000 1.00000
  S6 S 0.50000 0.00000 0.50000 1.00000
  S7 S 0.50000 0.00000 0.00000 1.00000
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