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SmSbTe3

Alexandria ALEX

Alex-ID: agm005232240 · 空间群: R3m (#160)

基础信息

化学式
SmSbTe3
Alex-ID
agm005232240
元素数
3
位点数
5
空间群
R3m (#160)
晶系
trigonal
体积
176.81
ų
晶胞参数 a
4.3940
Å
晶胞参数 b
4.3940
Å
晶胞参数 c
10.8743
Å
α 角
78.34
°
β 角
78.34
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmSbTe3
Sm
1.00 · 20.0%
Sb
1.00 · 20.0%
Te
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-0.7430
eV/atom
校正后总能量
-21.9860
eV
原始总能量
-21.9860
eV

电子结构

间接带隙
0.9267
eV
直接带隙
0.9642
eV
费米能级态密度
-0.0087
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_297_spg160

分解产物

Sb16Te3 Sb2Te3 Sm5Te9

计算时间

2023-04-20 20:12:37.822074

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: agm005232240).

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 agm005232240
data_agm005232240
_cell_length_a     4.39402
_cell_length_b     4.39402
_cell_length_c     10.87426
_cell_angle_alpha  78.34385
_cell_angle_beta   78.34385
_cell_angle_gamma  60.00000
_cell_volume       176.80832
_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 0.60261 0.60261 0.19216 1.00000
  Sb1 Sb 0.39862 0.39862 0.80413 1.00000
  Te1 Te 0.21579 0.21579 0.35263 1.00000
  Te2 Te 0.78325 0.78325 0.65024 1.00000
  Te3 Te 0.99972 0.99972 0.00084 1.00000
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