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Th2SeS

Alexandria ALEX

Alex-ID: agm045923935 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Th2SeS
Alex-ID
agm045923935
元素数
3
位点数
16
空间群
Fd-3m (#227)
晶系
cubic
体积
397.53
ų
晶胞参数 a
8.2533
Å
晶胞参数 b
8.2533
Å
晶胞参数 c
8.2533
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th2SeS
Th
8.00 · 50.0%
Se
4.00 · 25.0%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0121
eV/atom
形成能
-1.8489
eV/atom
校正后总能量
-119.4336
eV
原始总能量
-116.7798
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
16.8686
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_112_spg227

分解产物

Th4Se3S Th5SeS4

计算时间

2024-12-30 04:14:42

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: agm045923935).

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 agm045923935
data_agm045923935
_cell_length_a     8.25330
_cell_length_b     8.25330
_cell_length_c     8.25330
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       397.52882
_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 0.88073 0.88073 0.35782 1.00000
  Th2 Th 0.88073 0.35782 0.88073 1.00000
  Th3 Th 0.36927 0.89218 0.36927 1.00000
  Th4 Th 0.36927 0.36927 0.89218 1.00000
  Th5 Th 0.35782 0.88073 0.88073 1.00000
  Th6 Th 0.88073 0.88073 0.88073 1.00000
  Th7 Th 0.36927 0.36927 0.36927 1.00000
  Th8 Th 0.89218 0.36927 0.36927 1.00000
  Se1 Se 0.62500 0.62500 0.62500 1.00000
  Se2 Se 0.12500 0.62500 0.62500 1.00000
  Se3 Se 0.62500 0.62500 0.12500 1.00000
  Se4 Se 0.62500 0.12500 0.62500 1.00000
  S1 S 0.12500 0.12500 0.62500 1.00000
  S2 S 0.12500 0.62500 0.12500 1.00000
  S3 S 0.12500 0.12500 0.12500 1.00000
  S4 S 0.62500 0.12500 0.12500 1.00000
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