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Sn8Pt4Se

Alexandria ALEX

Alex-ID: agm097379679 · 空间群: P1 (#1)

基础信息

化学式
Sn8Pt4Se
Alex-ID
agm097379679
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
318.39
ų
晶胞参数 a
5.5504
Å
晶胞参数 b
8.1593
Å
晶胞参数 c
8.3063
Å
α 角
122.07
°
β 角
87.26
°
γ 角
91.89
°

组成

元素组成(原子分数)
组成信息
化学式
Sn8Pt4Se
Sn
8.00 · 61.5%
Pt
4.00 · 30.8%
Se
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1347
eV/atom
形成能
-0.3272
eV/atom
校正后总能量
-64.1192
eV
原始总能量
-64.1192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0600
eV
费米能级态密度
4.8457
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_540_spg12

分解产物

Sn2Pt Sn3Pt2 SnSe

计算时间

2025-06-18 20:24:15

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: agm097379679).

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 agm097379679
data_agm097379679
_cell_length_a     5.55040
_cell_length_b     8.15926
_cell_length_c     8.30631
_cell_angle_alpha  122.07102
_cell_angle_beta   87.25890
_cell_angle_gamma  91.89234
_cell_volume       318.38504
_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
  Sn1 Sn 0.24855 0.19109 0.33057 1.00000
  Sn2 Sn 0.33359 0.15726 0.79582 1.00000
  Sn3 Sn 0.29695 0.67196 0.32609 1.00000
  Sn4 Sn 0.23907 0.67221 0.81295 1.00000
  Sn5 Sn 0.85117 0.37541 0.21227 1.00000
  Sn6 Sn 0.75141 0.33487 0.67072 1.00000
  Sn7 Sn 0.75771 0.77453 0.20986 1.00000
  Sn8 Sn 0.77585 0.84473 0.64900 1.00000
  Pt1 Pt 0.02975 0.02527 0.96801 1.00000
  Pt2 Pt 0.04184 0.01416 0.49530 1.00000
  Pt3 Pt 0.04870 0.48282 0.97487 1.00000
  Pt4 Pt 0.53501 0.50701 0.50217 1.00000
  Se1 Se 0.59041 0.94868 0.05236 1.00000
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