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Th5GeSe4

Alexandria ALEX

Alex-ID: agm062174698 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Th5GeSe4
Alex-ID
agm062174698
元素数
3
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
267.21
ų
晶胞参数 a
15.2577
Å
晶胞参数 b
15.2577
Å
晶胞参数 c
15.2577
Å
α 角
164.08
°
β 角
164.08
°
γ 角
22.59
°

组成

元素组成（原子分数）
组成信息
化学式
Th5GeSe4
Th
5.00 · 50.0%
Ge
1.00 · 10.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0180
eV/atom
形成能
-1.4064
eV/atom
校正后总能量
-69.7556
eV
原始总能量
-69.7556
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
7.9094
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_11_spg65

分解产物

Th4GeSe3 Th6GeSe5

计算时间

2024-12-05 06:14:04

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: agm062174698).

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 agm062174698
data_agm062174698
_cell_length_a     15.25767
_cell_length_b     15.25767
_cell_length_c     15.25767
_cell_angle_alpha  164.07935
_cell_angle_beta   164.07935
_cell_angle_gamma  22.58885
_cell_volume       267.20951
_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 0.09913 0.09913 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.90087 0.90087 0.00000 1.00000
  Th4 Th 0.29908 0.29908 0.00000 1.00000
  Th5 Th 0.70092 0.70092 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39955 0.39955 0.00000 1.00000
  Se2 Se 0.80013 0.80013 0.00000 1.00000
  Se3 Se 0.19987 0.19987 0.00000 1.00000
  Se4 Se 0.60045 0.60045 0.00000 1.00000
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