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Sm5SiSe4

Alexandria ALEX

Alex-ID: agm058303867 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sm5SiSe4
Alex-ID
agm058303867
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
260.70
ų
晶胞参数 a
7.2690
Å
晶胞参数 b
7.2690
Å
晶胞参数 c
10.2806
Å
α 角
61.86
°
β 角
118.14
°
γ 角
146.54
°

组成

元素组成（原子分数）
组成信息
化学式
Sm5SiSe4
Sm
5.00 · 50.0%
Si
1.00 · 10.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0084
eV/atom
形成能
-1.6595
eV/atom
校正后总能量
-59.5983
eV
原始总能量
-59.5983
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
2.8633
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_62_spg12

分解产物

Sm4SiSe3 Sm6SiSe5

计算时间

2025-01-25 05:10:44

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: agm058303867).

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 agm058303867
data_agm058303867
_cell_length_a     7.26900
_cell_length_b     7.26900
_cell_length_c     10.28058
_cell_angle_alpha  61.86336
_cell_angle_beta   118.13664
_cell_angle_gamma  146.53582
_cell_volume       260.70109
_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 0.80934 0.19066 0.21123 1.00000
  Sm2 Sm 0.19066 0.80934 0.78877 1.00000
  Sm3 Sm 0.59605 0.40395 0.40693 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Sm5 Sm 0.40395 0.59605 0.59307 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.39832 0.60168 0.09540 1.00000
  Se2 Se 0.80233 0.19767 0.70280 1.00000
  Se3 Se 0.19767 0.80233 0.29720 1.00000
  Se4 Se 0.60168 0.39832 0.90460 1.00000
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