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GeRh3

Alexandria ALEX

Alex-ID: agm005496499 · 空间群: P6_3/mmc (#194)

基础信息

化学式
GeRh3
Alex-ID
agm005496499
元素数
2
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
114.18
ų
晶胞参数 a
5.5006
Å
晶胞参数 b
5.5006
Å
晶胞参数 c
4.3574
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
GeRh3
Ge
2.00 · 25.0%
Rh
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1217
eV/atom
形成能
-0.2276
eV/atom
校正后总能量
-55.1639
eV
原始总能量
-55.1639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
8.4086
总磁矩
0.0001
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

GeRh2 Rh

计算时间

2023-03-18 23:04:48.306899

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: agm005496499).

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 agm005496499
data_agm005496499
_cell_length_a     5.50060
_cell_length_b     5.50060
_cell_length_c     4.35741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       114.17730
_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 0.33333 0.66667 0.75000 1.00000
  Ge2 Ge 0.66667 0.33333 0.25000 1.00000
  Rh1 Rh 0.16688 0.33376 0.25000 1.00000
  Rh2 Rh 0.66624 0.83312 0.25000 1.00000
  Rh3 Rh 0.16688 0.83312 0.25000 1.00000
  Rh4 Rh 0.83312 0.66624 0.75000 1.00000
  Rh5 Rh 0.33376 0.16688 0.75000 1.00000
  Rh6 Rh 0.83312 0.16688 0.75000 1.00000
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