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Sm3Ag3Bi4

Alexandria ALEX

Alex-ID: agm005681276 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Sm3Ag3Bi4
Alex-ID
agm005681276
元素数
3
位点数
20
空间群
I-43d (#220)
晶系
cubic
体积
543.96
ų
晶胞参数 a
8.9069
Å
晶胞参数 b
8.9069
Å
晶胞参数 c
8.9069
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Ag3Bi4
Sm
6.00 · 30.0%
Ag
6.00 · 30.0%
Bi
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.0516
eV/atom
形成能
-0.5169
eV/atom
校正后总能量
-86.8342
eV
原始总能量
-86.8342
eV

电子结构

间接带隙
0.4689
eV
直接带隙
0.6212
eV
费米能级态密度
0.1984
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_1_spg220

分解产物

SmAgBi2 Ag SmBi

计算时间

2023-06-29 08:04:33.354526

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: agm005681276).

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 agm005681276
data_agm005681276
_cell_length_a     8.90695
_cell_length_b     8.90695
_cell_length_c     8.90695
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       543.95729
_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
  Sm1 Sm 0.62500 0.75000 0.87500 1.00000
  Sm2 Sm 0.87500 0.25000 0.62500 1.00000
  Sm3 Sm 0.12500 0.37500 0.25000 1.00000
  Sm4 Sm 0.37500 0.12500 0.75000 1.00000
  Sm5 Sm 0.25000 0.87500 0.12500 1.00000
  Sm6 Sm 0.75000 0.62500 0.37500 1.00000
  Ag1 Ag 0.12500 0.75000 0.37500 1.00000
  Ag2 Ag 0.37500 0.25000 0.12500 1.00000
  Ag3 Ag 0.62500 0.87500 0.25000 1.00000
  Ag4 Ag 0.87500 0.62500 0.75000 1.00000
  Ag5 Ag 0.25000 0.37500 0.62500 1.00000
  Ag6 Ag 0.75000 0.12500 0.87500 1.00000
  Bi1 Bi 0.00000 0.00000 0.32258 1.00000
  Bi2 Bi 0.50000 0.32258 0.50000 1.00000
  Bi3 Bi 0.67742 0.17742 0.17742 1.00000
  Bi4 Bi 0.00000 0.00000 0.82258 1.00000
  Bi5 Bi 0.82258 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.82258 0.50000 1.00000
  Bi7 Bi 0.32258 0.50000 0.00000 1.00000
  Bi8 Bi 0.17742 0.67742 0.67742 1.00000
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