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Th(AlGe)3

Alexandria ALEX

Alex-ID: agm005404568 · 空间群: Pm-3n (#223)

Alexandria Database API

基础信息

化学式
Th(AlGe)3
Alex-ID
agm005404568
元素数
3
位点数
14
空间群
Pm-3n (#223)
晶系
cubic
体积
333.56
ų
晶胞参数 a
6.9352
Å
晶胞参数 b
6.9352
Å
晶胞参数 c
6.9352
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th(AlGe)3
Ge
6.00 · 42.9%
Al
6.00 · 42.9%
Th
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.5152
eV/atom
形成能
0.2435
eV/atom
校正后总能量
-61.6133
eV
原始总能量
-61.6133
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
11.9392
总磁矩
-0.0005
μB

其他信息

原型 ID

AB3C3_138_spg223

分解产物

ThGe2 Ge Al

计算时间

2022-10-02 17:30:07

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: agm005404568).

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 agm005404568
data_agm005404568
_cell_length_a     6.93517
_cell_length_b     6.93517
_cell_length_c     6.93517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.55765
_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
  Ge1 Ge 0.25000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.25000 1.00000
  Ge3 Ge 0.50000 0.75000 0.00000 1.00000
  Ge4 Ge 0.75000 0.00000 0.50000 1.00000
  Ge5 Ge 0.00000 0.50000 0.75000 1.00000
  Ge6 Ge 0.50000 0.25000 0.00000 1.00000
  Al1 Al 0.00000 0.25000 0.50000 1.00000
  Al2 Al 0.00000 0.75000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.75000 1.00000
  Al4 Al 0.75000 0.50000 0.00000 1.00000
  Al5 Al 0.50000 0.00000 0.25000 1.00000
  Al6 Al 0.25000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
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