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Ga2Si2Rh3

Alexandria ALEX

Alex-ID: agm009642889 · 空间群: Immm (#71)

基础信息

化学式
Ga2Si2Rh3
Alex-ID
agm009642889
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
105.03
ų
晶胞参数 a
11.0184
Å
晶胞参数 b
11.0184
Å
晶胞参数 c
11.0184
Å
α 角
164.49
°
β 角
162.93
°
γ 角
23.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Si2Rh3
Ga
2.00 · 28.6%
Si
2.00 · 28.6%
Rh
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1517
eV/atom
形成能
-0.5543
eV/atom
校正后总能量
-42.8389
eV
原始总能量
-42.8389
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
3.3811
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_567_spg71

分解产物

Ga3Rh Ga17Rh10 SiRh

计算时间

2024-04-06 15:05:43

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: agm009642889).

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 agm009642889
data_agm009642889
_cell_length_a     11.01841
_cell_length_b     11.01841
_cell_length_c     11.01841
_cell_angle_alpha  164.48650
_cell_angle_beta   162.92600
_cell_angle_gamma  23.14781
_cell_volume       105.02669
_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
  Ga1 Ga 0.43263 0.43263 0.00000 1.00000
  Ga2 Ga 0.56737 0.56737 0.00000 1.00000
  Si1 Si 0.78614 0.28614 0.50000 1.00000
  Si2 Si 0.21386 0.71386 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33200 0.83200 0.50000 1.00000
  Rh3 Rh 0.66800 0.16800 0.50000 1.00000
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