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CeBiSb

Alexandria ALEX

Alex-ID: agm014569036 · 空间群: Cmcm (#63)

基础信息

化学式
CeBiSb
Alex-ID
agm014569036
元素数
3
位点数
6
空间群
Cmcm (#63)
晶系
orthorhombic
体积
176.11
ų
晶胞参数 a
4.4522
Å
晶胞参数 b
4.5933
Å
晶胞参数 c
8.8943
Å
α 角
90.00
°
β 角
104.48
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeBiSb
Ce
2.00 · 33.3%
Bi
2.00 · 33.3%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.6968
eV/atom
校正后总能量
-32.0554
eV
原始总能量
-32.0554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
10.7736
总磁矩
1.4585
μB

其他信息

原型 ID

ABC_56_spg63

分解产物

CeBi3 Ce3Sb4 Bi

计算时间

2025-04-16 04:10:29

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: agm014569036).

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 agm014569036
data_agm014569036
_cell_length_a     4.45224
_cell_length_b     4.59332
_cell_length_c     8.89433
_cell_angle_alpha  90.00000
_cell_angle_beta   104.48386
_cell_angle_gamma  90.00000
_cell_volume       176.11290
_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 0.40201 0.75000 0.30438 1.00000
  Ce2 Ce 0.59799 0.25000 0.69562 1.00000
  Bi1 Bi 0.74929 0.75000 0.99867 1.00000
  Bi2 Bi 0.25071 0.25000 0.00133 1.00000
  Sb1 Sb 0.06707 0.75000 0.63394 1.00000
  Sb2 Sb 0.93293 0.25000 0.36606 1.00000
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