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Pt2SeS3

Alexandria ALEX

Alex-ID: agm005691663 · 空间群: C2/m (#12)

基础信息

化学式
Pt2SeS3
Alex-ID
agm005691663
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
280.03
ų
晶胞参数 a
3.6175
Å
晶胞参数 b
8.2268
Å
晶胞参数 c
9.8137
Å
α 角
87.85
°
β 角
79.38
°
γ 角
77.30
°

组成

元素组成(原子分数)
组成信息
化学式
Pt2SeS3
Pt
4.00 · 33.3%
Se
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.6787
eV/atom
校正后总能量
-64.2425
eV
原始总能量
-60.2617
eV

电子结构

间接带隙
1.1419
eV
直接带隙
1.2744
eV
费米能级态密度
-0.0064
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2417_spg12

分解产物

PtS2 PtSe2

计算时间

2023-08-25 04:33:58.100530

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: agm005691663).

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 agm005691663
data_agm005691663
_cell_length_a     3.61749
_cell_length_b     8.22679
_cell_length_c     9.81370
_cell_angle_alpha  87.85246
_cell_angle_beta   79.37921
_cell_angle_gamma  77.29919
_cell_volume       280.03035
_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
  Pt1 Pt 0.87213 0.38326 0.87249 1.00000
  Pt2 Pt 0.12787 0.61674 0.12751 1.00000
  Pt3 Pt 0.62540 0.13071 0.61848 1.00000
  Pt4 Pt 0.37460 0.86929 0.38152 1.00000
  Se1 Se 0.43589 0.43156 0.69666 1.00000
  Se2 Se 0.56411 0.56844 0.30334 1.00000
  S1 S 0.05701 0.10403 0.78196 1.00000
  S2 S 0.94299 0.89597 0.21804 1.00000
  S3 S 0.68663 0.66114 0.96560 1.00000
  S4 S 0.31337 0.33886 0.03440 1.00000
  S5 S 0.80586 0.84329 0.54499 1.00000
  S6 S 0.19414 0.15671 0.45501 1.00000
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