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Ba5Sn2Bi5

Alexandria ALEX

Alex-ID: agm005665982 · 空间群: C2/m (#12)

基础信息

化学式
Ba5Sn2Bi5
Alex-ID
agm005665982
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
490.45
ų
晶胞参数 a
4.9743
Å
晶胞参数 b
9.2685
Å
晶胞参数 c
11.3463
Å
α 角
82.82
°
β 角
77.34
°
γ 角
74.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5Sn2Bi5
Ba
5.00 · 41.7%
Sn
2.00 · 16.7%
Bi
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0643
eV/atom
形成能
-0.6928
eV/atom
校正后总能量
-45.3381
eV
原始总能量
-45.3381
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
4.8643
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_19_spg12

分解产物

Ba2Bi3 BaSn2 BaBi

计算时间

2023-06-19 07:41:30.197586

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: agm005665982).

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 agm005665982
data_agm005665982
_cell_length_a     4.97434
_cell_length_b     9.26847
_cell_length_c     11.34631
_cell_angle_alpha  82.82236
_cell_angle_beta   77.33766
_cell_angle_gamma  74.43406
_cell_volume       490.45490
_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
  Ba1 Ba 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.67927 0.71203 0.92943 1.00000
  Ba3 Ba 0.36762 0.94339 0.32137 1.00000
  Ba4 Ba 0.63238 0.05661 0.67863 1.00000
  Ba5 Ba 0.32073 0.28797 0.07057 1.00000
  Sn1 Sn 0.35518 0.49802 0.79161 1.00000
  Sn2 Sn 0.64482 0.50198 0.20839 1.00000
  Bi1 Bi 0.69269 0.23331 0.38130 1.00000
  Bi2 Bi 0.95432 0.29243 0.79893 1.00000
  Bi3 Bi 0.04568 0.70757 0.20107 1.00000
  Bi4 Bi 0.30731 0.76669 0.61870 1.00000
  Bi5 Bi 0.00000 0.00000 0.00000 1.00000
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