导航

HEAS Data Platform · 材料科学计算数据库

Th3SeS2

Alexandria ALEX

Alex-ID: agm005644954 · 空间群: C2/m (#12)

基础信息

化学式
Th3SeS2
Alex-ID
agm005644954
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
146.02
ų
晶胞参数 a
4.0973
Å
晶胞参数 b
4.0976
Å
晶胞参数 c
9.2426
Å
α 角
103.85
°
β 角
103.85
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Th3SeS2
Th
3.00 · 50.0%
Se
1.00 · 16.7%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0144
eV/atom
形成能
-1.9516
eV/atom
校正后总能量
-45.7224
eV
原始总能量
-44.3955
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
2.8529
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

Th4Se3S Th5SeS4

计算时间

2023-08-29 22:21:27.257727

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: agm005644954).

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 agm005644954
data_agm005644954
_cell_length_a     4.09732
_cell_length_b     4.09756
_cell_length_c     9.24263
_cell_angle_alpha  103.84636
_cell_angle_beta   103.84600
_cell_angle_gamma  89.96834
_cell_volume       146.02219
_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
  Th1 Th 0.93413 0.93579 0.87395 1.00000
  Th2 Th 0.26365 0.26498 0.53263 1.00000
  Th3 Th 0.60489 0.60625 0.21529 1.00000
  Se1 Se 0.43413 0.43586 0.87396 1.00000
  S1 S 0.09942 0.10077 0.20473 1.00000
  S2 S 0.76914 0.77047 0.54319 1.00000
获取直接链接