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Th5Ge2Sb

Alexandria ALEX

Alex-ID: agm005908050 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Th5Ge2Sb
Alex-ID
agm005908050
元素数
3
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
452.09
ų
晶胞参数 a
7.9809
Å
晶胞参数 b
7.9809
Å
晶胞参数 c
9.0679
Å
α 角
116.11
°
β 角
116.11
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th5Ge2Sb
Th
10.00 · 62.5%
Ge
4.00 · 25.0%
Sb
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-0.6382
eV/atom
校正后总能量
-111.1494
eV
原始总能量
-111.1494
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
16.2991
总磁矩
0.0007
μB

其他信息

原型 ID

AB2C5_62_spg140

分解产物

Th2Ge Th5GeSb3

计算时间

2023-08-25 10:38:23

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: agm005908050).

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 agm005908050
data_agm005908050
_cell_length_a     7.98093
_cell_length_b     7.98093
_cell_length_c     9.06785
_cell_angle_alpha  116.10817
_cell_angle_beta   116.10817
_cell_angle_gamma  90.00000
_cell_volume       452.09441
_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 0.51102 0.69948 0.71050 1.00000
  Th2 Th 0.80052 0.98898 0.28950 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.19948 0.01102 0.71050 1.00000
  Th6 Th 0.69948 0.19948 0.71050 1.00000
  Th7 Th 0.01102 0.51102 0.71050 1.00000
  Th8 Th 0.30052 0.80052 0.28950 1.00000
  Th9 Th 0.98898 0.48898 0.28950 1.00000
  Th10 Th 0.48898 0.30052 0.28950 1.00000
  Ge1 Ge 0.14084 0.35916 1.00000 1.00000
  Ge2 Ge 0.64084 0.14084 1.00000 1.00000
  Ge3 Ge 0.35916 0.85916 0.00000 1.00000
  Ge4 Ge 0.85916 0.64084 0.00000 1.00000
  Sb1 Sb 0.75000 0.75000 0.50000 1.00000
  Sb2 Sb 0.25000 0.25000 0.50000 1.00000
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