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Sn6Te3PS2

Alexandria ALEX

Alex-ID: agm004635204 · 空间群: C2/m (#12)

基础信息

化学式
Sn6Te3PS2
Alex-ID
agm004635204
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
334.97
ų
晶胞参数 a
7.4445
Å
晶胞参数 b
7.4445
Å
晶胞参数 c
7.4212
Å
α 角
99.58
°
β 角
99.58
°
γ 角
120.23
°

组成

元素组成(原子分数)
组成信息
化学式
Sn6Te3PS2
Sn
6.00 · 50.0%
Te
3.00 · 25.0%
P
1.00 · 8.3%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0625
eV/atom
形成能
-0.3480
eV/atom
校正后总能量
-51.2831
eV
原始总能量
-49.9561
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
5.4688
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

SnS Sn4P3 SnTe P

计算时间

2022-06-28 20:20:34.954006

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: agm004635204).

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 agm004635204
data_agm004635204
_cell_length_a     7.44449
_cell_length_b     7.44449
_cell_length_c     7.42124
_cell_angle_alpha  99.57512
_cell_angle_beta   99.57512
_cell_angle_gamma  120.22888
_cell_volume       334.97481
_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 0.92641 0.60273 0.78177 1.00000
  Sn2 Sn 0.75130 0.75130 0.22467 1.00000
  Sn3 Sn 0.07359 0.39727 0.21823 1.00000
  Sn4 Sn 0.60273 0.92641 0.78177 1.00000
  Sn5 Sn 0.24870 0.24870 0.77533 1.00000
  Sn6 Sn 0.39727 0.07359 0.21823 1.00000
  Te1 Te 0.16594 0.83406 0.50000 1.00000
  Te2 Te 0.83406 0.16594 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.33065 0.66935 0.00000 1.00000
  S2 S 0.66935 0.33065 0.00000 1.00000
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