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Co3GeSb5

Alexandria ALEX

Alex-ID: agm005962907 · 空间群: P2/m (#10)

基础信息

化学式
Co3GeSb5
Alex-ID
agm005962907
元素数
3
位点数
18
空间群
P2/m (#10)
晶系
monoclinic
体积
352.50
ų
晶胞参数 a
3.2639
Å
晶胞参数 b
5.6294
Å
晶胞参数 c
19.1852
Å
α 角
90.33
°
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
Co3GeSb5
Co
6.00 · 33.3%
Ge
2.00 · 11.1%
Sb
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0739
eV/atom
形成能
-0.1136
eV/atom
校正后总能量
-95.2458
eV
原始总能量
-95.2458
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
10.0619
总磁矩
0.0170
μB

其他信息

原型 ID

AB3C5_13_spg10

分解产物

CoGe CoSb3 CoSb

计算时间

2023-07-31 19:17:45.232998

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: agm005962907).

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 agm005962907
data_agm005962907
_cell_length_a     3.26388
_cell_length_b     5.62944
_cell_length_c     19.18517
_cell_angle_alpha  90.32685
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.49986
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00663 0.67020 1.00000
  Co3 Co 0.00000 0.99337 0.32980 1.00000
  Co4 Co 0.50000 0.49107 0.83226 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.50893 0.16774 1.00000
  Ge1 Ge 0.00000 0.79655 0.21574 1.00000
  Ge2 Ge 0.00000 0.20345 0.78426 1.00000
  Sb1 Sb 0.50000 0.70231 0.71752 1.00000
  Sb2 Sb 0.50000 0.69693 0.04927 1.00000
  Sb3 Sb 0.50000 0.69283 0.37920 1.00000
  Sb4 Sb 0.00000 0.81403 0.87724 1.00000
  Sb5 Sb 0.00000 0.80647 0.54928 1.00000
  Sb6 Sb 0.00000 0.19353 0.45072 1.00000
  Sb7 Sb 0.00000 0.18597 0.12276 1.00000
  Sb8 Sb 0.50000 0.30307 0.95073 1.00000
  Sb9 Sb 0.50000 0.30717 0.62080 1.00000
  Sb10 Sb 0.50000 0.29769 0.28248 1.00000
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