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Sm8Sb5Se3

Alexandria ALEX

Alex-ID: agm009406563 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm8Sb5Se3
Alex-ID
agm009406563
元素数
3
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
471.85
ų
晶胞参数 a
8.7317
Å
晶胞参数 b
8.7317
Å
晶胞参数 c
8.7317
Å
α 角
60.10
°
β 角
60.10
°
γ 角
60.10
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8Sb5Se3
Sm
8.00 · 50.0%
Sb
5.00 · 31.3%
Se
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0064
eV/atom
形成能
-1.4213
eV/atom
校正后总能量
-91.6135
eV
原始总能量
-91.6135
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
5.8087
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C8_29_spg166

分解产物

Sm5SbSe4 Sm4Sb3Se

计算时间

2024-04-23 22:36:04.804010

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: agm009406563).

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 agm009406563
data_agm009406563
_cell_length_a     8.73166
_cell_length_b     8.73166
_cell_length_c     8.73166
_cell_angle_alpha  60.10465
_cell_angle_beta   60.10465
_cell_angle_gamma  60.10465
_cell_volume       471.85040
_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 0.24984 0.24984 0.75637 1.00000
  Sm2 Sm 0.75637 0.24984 0.24984 1.00000
  Sm3 Sm 0.24984 0.75637 0.24984 1.00000
  Sm4 Sm 0.75266 0.75266 0.75266 1.00000
  Sm5 Sm 0.75016 0.75016 0.24363 1.00000
  Sm6 Sm 0.24363 0.75016 0.75016 1.00000
  Sm7 Sm 0.75016 0.24363 0.75016 1.00000
  Sm8 Sm 0.24734 0.24734 0.24734 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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