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La2GaRu3

Alexandria ALEX

Alex-ID: agm033856763 · 空间群: R-3m (#166)

基础信息

化学式
La2GaRu3
Alex-ID
agm033856763
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
115.59
ų
晶胞参数 a
5.6251
Å
晶胞参数 b
5.6251
Å
晶胞参数 c
5.3127
Å
α 角
58.05
°
β 角
121.95
°
γ 角
119.57
°

组成

元素组成(原子分数)
组成信息
化学式
La2GaRu3
La
2.00 · 33.3%
Ga
1.00 · 16.7%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-0.3241
eV/atom
校正后总能量
-42.6563
eV
原始总能量
-42.6563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
7.8910
总磁矩
0.6267
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

La2GaRu2 Ru

计算时间

2025-04-13 16:06:11

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: agm033856763).

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 agm033856763
data_agm033856763
_cell_length_a     5.62510
_cell_length_b     5.62510
_cell_length_c     5.31266
_cell_angle_alpha  58.05236
_cell_angle_beta   121.94764
_cell_angle_gamma  119.57104
_cell_volume       115.59045
_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
  La1 La 0.62759 0.37241 0.88320 1.00000
  La2 La 0.37241 0.62759 0.11680 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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