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SiGeRh3

Alexandria ALEX

Alex-ID: agm005777559 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
SiGeRh3
Alex-ID
agm005777559
元素数
3
位点数
10
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
157.20
ų
晶胞参数 a
4.1096
Å
晶胞参数 b
5.2862
Å
晶胞参数 c
7.2363
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
SiGeRh3
Si
2.00 · 20.0%
Ge
2.00 · 20.0%
Rh
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2016
eV/atom
形成能
-0.4598
eV/atom
校正后总能量
-68.7876
eV
原始总能量
-68.7876
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
5.6829
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5855_spg26

分解产物

Ge2Rh3 Si2Rh3

计算时间

2023-07-05 19:49:15.508511

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: agm005777559).

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 agm005777559
data_agm005777559
_cell_length_a     4.10965
_cell_length_b     5.28615
_cell_length_c     7.23630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.20303
_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
  Si1 Si 0.50000 0.73154 0.83433 1.00000
  Si2 Si 0.50000 0.23154 0.16567 1.00000
  Ge1 Ge 0.00000 0.64989 0.34032 1.00000
  Ge2 Ge 0.00000 0.14989 0.65968 1.00000
  Rh1 Rh 0.50000 0.42660 0.45443 1.00000
  Rh2 Rh 0.50000 0.27310 0.85323 1.00000
  Rh3 Rh 0.00000 0.61433 0.69650 1.00000
  Rh4 Rh 0.50000 0.92660 0.54557 1.00000
  Rh5 Rh 0.00000 0.11433 0.30350 1.00000
  Rh6 Rh 0.50000 0.77310 0.14677 1.00000
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