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Ce8SiAs4Se3

Alexandria ALEX

Alex-ID: agm079084007 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce8SiAs4Se3
Alex-ID
agm079084007
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
424.04
ų
晶胞参数 a
8.4294
Å
晶胞参数 b
8.4294
Å
晶胞参数 c
8.4294
Å
α 角
60.05
°
β 角
60.05
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8SiAs4Se3
Ce
8.00 · 50.0%
Si
1.00 · 6.3%
As
4.00 · 25.0%
Se
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-1.4859
eV/atom
校正后总能量
-105.7386
eV
原始总能量
-105.7386
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
44.4359
总磁矩
6.7216
μB

其他信息

原型 ID

AB3C4D8_146_spg166

分解产物

Ce2AsSe Ce3As2Se CeSi

计算时间

2025-01-10 04:51:38

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: agm079084007).

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 agm079084007
data_agm079084007
_cell_length_a     8.42936
_cell_length_b     8.42936
_cell_length_c     8.42936
_cell_angle_alpha  60.05473
_cell_angle_beta   60.05473
_cell_angle_gamma  60.05473
_cell_volume       424.04065
_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 0.74869 0.24829 0.74869 1.00000
  Ce2 Ce 0.25131 0.75171 0.25131 1.00000
  Ce3 Ce 0.24829 0.74869 0.74869 1.00000
  Ce4 Ce 0.75171 0.25131 0.25131 1.00000
  Ce5 Ce 0.74869 0.74869 0.24829 1.00000
  Ce6 Ce 0.25131 0.25131 0.75171 1.00000
  Ce7 Ce 0.24822 0.24822 0.24822 1.00000
  Ce8 Ce 0.75178 0.75178 0.75178 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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