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Ce4GaSb5

Alexandria ALEX

Alex-ID: agm003657166 · 空间群: C2/m (#12)

基础信息

化学式
Ce4GaSb5
Alex-ID
agm003657166
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
289.41
ų
晶胞参数 a
4.4597
Å
晶胞参数 b
8.3823
Å
晶胞参数 c
8.5570
Å
α 角
70.31
°
β 角
105.11
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4GaSb5
Ce
4.00 · 40.0%
Ga
1.00 · 10.0%
Sb
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0786
eV/atom
形成能
-0.8072
eV/atom
校正后总能量
-55.4488
eV
原始总能量
-55.4488
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
21.1531
总磁矩
2.3587
μB

其他信息

原型 ID

AB4C5_178_spg12

分解产物

Ce3Sb4 CeGa3 CeSb2

计算时间

2022-04-06 17:48:21.411346

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: agm003657166).

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 agm003657166
data_agm003657166
_cell_length_a     4.45972
_cell_length_b     8.38234
_cell_length_c     8.55701
_cell_angle_alpha  70.30676
_cell_angle_beta   105.10502
_cell_angle_gamma  90.00000
_cell_volume       289.41020
_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 0.31326 0.75879 0.62653 1.00000
  Ce2 Ce 0.06361 0.70421 0.12722 1.00000
  Ce3 Ce 0.68674 0.24121 0.37347 1.00000
  Ce4 Ce 0.93639 0.29579 0.87278 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.70828 0.65229 0.41655 1.00000
  Sb2 Sb 0.87321 0.96736 0.74643 1.00000
  Sb3 Sb 0.12679 0.03264 0.25357 1.00000
  Sb4 Sb 0.50000 0.50000 0.00000 1.00000
  Sb5 Sb 0.29172 0.34771 0.58345 1.00000
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