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Th3Ge2Sb

Alexandria ALEX

Alex-ID: agm028811392 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Th3Ge2Sb
Alex-ID
agm028811392
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
355.54
ų
晶胞参数 a
9.7859
Å
晶胞参数 b
9.7859
Å
晶胞参数 c
8.7896
Å
α 角
76.79
°
β 角
103.21
°
γ 角
154.25
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Ge2Sb
Th
6.00 · 50.0%
Ge
4.00 · 33.3%
Sb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0108
eV/atom
形成能
-0.8398
eV/atom
校正后总能量
-81.3257
eV
原始总能量
-81.3257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
6.3791
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_367_spg8

分解产物

Th3Ge2Sb

计算时间

2024-12-10 20:04:51

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: agm028811392).

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 agm028811392
data_agm028811392
_cell_length_a     9.78588
_cell_length_b     9.78588
_cell_length_c     8.78960
_cell_angle_alpha  76.79354
_cell_angle_beta   103.20646
_cell_angle_gamma  154.24710
_cell_volume       355.53622
_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 0.33457 0.66543 0.92965 1.00000
  Th2 Th 0.66173 0.33827 0.59606 1.00000
  Th3 Th 0.66543 0.33457 0.07035 1.00000
  Th4 Th 0.99542 0.00458 0.24639 1.00000
  Th5 Th 0.00458 0.99542 0.75361 1.00000
  Th6 Th 0.33827 0.66173 0.40394 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
  Ge3 Ge 0.83125 0.16875 0.16507 1.00000
  Ge4 Ge 0.16875 0.83125 0.83493 1.00000
  Sb1 Sb 0.83321 0.16679 0.66499 1.00000
  Sb2 Sb 0.16679 0.83321 0.33501 1.00000
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