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Ga3Si(NiRh2)4

Alexandria ALEX

Alex-ID: agm045807871 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ga3Si(NiRh2)4
Alex-ID
agm045807871
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
212.37
ų
晶胞参数 a
14.0074
Å
晶胞参数 b
14.0074
Å
晶胞参数 c
14.0074
Å
α 角
17.31
°
β 角
17.31
°
γ 角
17.31
°

组成

元素组成（原子分数）
组成信息
化学式
Ga3Si(NiRh2)4
Ga
3.00 · 18.8%
Si
1.00 · 6.3%
Ni
4.00 · 25.0%
Rh
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-0.3802
eV/atom
校正后总能量
-102.5414
eV
原始总能量
-102.5414
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
16.2674
总磁矩
6.9482
μB

其他信息

原型 ID

AB3C4D8_104_spg166

分解产物

Ga2NiRh3 Ga2SiRh5 Rh Ni

计算时间

2025-01-16 06:49:13

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: agm045807871).

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 agm045807871
data_agm045807871
_cell_length_a     14.00739
_cell_length_b     14.00739
_cell_length_c     14.00739
_cell_angle_alpha  17.31216
_cell_angle_beta   17.31216
_cell_angle_gamma  17.31216
_cell_volume       212.37029
_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 0.75066 0.75066 0.75066 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.24934 0.24934 0.24934 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.62461 0.62461 0.62461 1.00000
  Ni2 Ni 0.37539 0.37539 0.37539 1.00000
  Ni3 Ni 0.87568 0.87568 0.87568 1.00000
  Ni4 Ni 0.12432 0.12432 0.12432 1.00000
  Rh1 Rh 0.93718 0.93718 0.93718 1.00000
  Rh2 Rh 0.68742 0.68742 0.68742 1.00000
  Rh3 Rh 0.18541 0.18541 0.18541 1.00000
  Rh4 Rh 0.43975 0.43975 0.43975 1.00000
  Rh5 Rh 0.56025 0.56025 0.56025 1.00000
  Rh6 Rh 0.31258 0.31258 0.31258 1.00000
  Rh7 Rh 0.81459 0.81459 0.81459 1.00000
  Rh8 Rh 0.06282 0.06282 0.06282 1.00000
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