导航

HEAS Data Platform · 材料科学计算数据库

Co2Ge4Rh

Alexandria ALEX

Alex-ID: agm041925476 · 空间群: R-3m (#166)

基础信息

化学式
Co2Ge4Rh
Alex-ID
agm041925476
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
105.62
ų
晶胞参数 a
9.0576
Å
晶胞参数 b
9.0576
Å
晶胞参数 c
9.0576
Å
α 角
23.72
°
β 角
23.72
°
γ 角
23.72
°

组成

元素组成(原子分数)
组成信息
化学式
Co2Ge4Rh
Co
2.00 · 28.6%
Ge
4.00 · 57.1%
Rh
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0714
eV/atom
形成能
-0.2144
eV/atom
校正后总能量
-41.5695
eV
原始总能量
-41.5695
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
5.3871
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_85_spg160

分解产物

Ge3Rh2 Co5Ge7 GeRh

计算时间

2025-04-17 23:44:11

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: agm041925476).

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 agm041925476
data_agm041925476
_cell_length_a     9.05757
_cell_length_b     9.05757
_cell_length_c     9.05757
_cell_angle_alpha  23.72030
_cell_angle_beta   23.72030
_cell_angle_gamma  23.72030
_cell_volume       105.62369
_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 0.39997 0.39997 0.39997 1.00000
  Co2 Co 0.60003 0.60003 0.60003 1.00000
  Ge1 Ge 0.30420 0.30420 0.30420 1.00000
  Ge2 Ge 0.11488 0.11488 0.11488 1.00000
  Ge3 Ge 0.69580 0.69580 0.69580 1.00000
  Ge4 Ge 0.88512 0.88512 0.88512 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
获取直接链接