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Sc3Ga2Ru

Alexandria ALEX

Alex-ID: agm005774166 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
Sc3Ga2Ru
Alex-ID
agm005774166
元素数
3
位点数
12
空间群
R-3c (#167)
晶系
trigonal
体积
250.63
ų
晶胞参数 a
6.6274
Å
晶胞参数 b
6.6274
Å
晶胞参数 c
6.6274
Å
α 角
70.56
°
β 角
70.56
°
γ 角
70.56
°

组成

元素组成（原子分数）
组成信息
化学式
Sc3Ga2Ru
Sc
6.00 · 50.0%
Ga
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.3250
eV/atom
形成能
-0.3315
eV/atom
校正后总能量
-72.6362
eV
原始总能量
-72.6362
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
10.8238
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_154_spg167

分解产物

Sc3Ga2Ru

计算时间

2023-08-24 18:50:32.416324

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: agm005774166).

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 agm005774166
data_agm005774166
_cell_length_a     6.62739
_cell_length_b     6.62739
_cell_length_c     6.62739
_cell_angle_alpha  70.55530
_cell_angle_beta   70.55530
_cell_angle_gamma  70.55530
_cell_volume       250.62899
_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
  Sc1 Sc 0.89619 0.60381 0.25000 1.00000
  Sc2 Sc 0.25000 0.89619 0.60381 1.00000
  Sc3 Sc 0.60381 0.25000 0.89619 1.00000
  Sc4 Sc 0.10381 0.39619 0.75000 1.00000
  Sc5 Sc 0.75000 0.10381 0.39619 1.00000
  Sc6 Sc 0.39619 0.75000 0.10381 1.00000
  Ga1 Ga 0.66966 0.66966 0.66966 1.00000
  Ga2 Ga 0.83034 0.83034 0.83034 1.00000
  Ga3 Ga 0.16966 0.16966 0.16966 1.00000
  Ga4 Ga 0.33034 0.33034 0.33034 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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