导航

HEAS Data Platform · 材料科学计算数据库

Sm8SiSe3S4

Alexandria ALEX

Alex-ID: agm004716596 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sm8SiSe3S4
Alex-ID
agm004716596
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
391.11
ų
晶胞参数 a
8.2130
Å
晶胞参数 b
8.2029
Å
晶胞参数 c
8.2139
Å
α 角
120.04
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm8SiSe3S4
Sm
8.00 · 50.0%
Si
1.00 · 6.3%
Se
3.00 · 18.8%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-1.9787
eV/atom
校正后总能量
-101.8528
eV
原始总能量
-99.1989
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
6.0178
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sm4SiSe3 Sm5SeS4 Sm4SiS3

计算时间

2023-02-12 05:04:36.800156

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: agm004716596).

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 agm004716596
data_agm004716596
_cell_length_a     8.21299
_cell_length_b     8.20287
_cell_length_c     8.21394
_cell_angle_alpha  120.03565
_cell_angle_beta   119.99618
_cell_angle_gamma  90.00000
_cell_volume       391.10630
_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 0.24739 0.75936 0.01193 1.00000
  Sm2 Sm 0.24739 0.75936 0.49479 1.00000
  Sm3 Sm 0.24252 0.22761 0.48504 1.00000
  Sm4 Sm 0.76454 0.75936 0.01193 1.00000
  Sm5 Sm 0.23546 0.24064 0.98807 1.00000
  Sm6 Sm 0.75748 0.77239 0.51496 1.00000
  Sm7 Sm 0.75261 0.24064 0.50521 1.00000
  Sm8 Sm 0.75261 0.24064 0.98807 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.50000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.00000 0.00000 0.50000 1.00000
获取直接链接