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La4Ru3

Alexandria ALEX

Alex-ID: agm005487392 · 空间群: P6/mmm (#191)

基础信息

化学式
La4Ru3
Alex-ID
agm005487392
元素数
2
位点数
7
空间群
P6/mmm (#191)
晶系
hexagonal
体积
164.03
ų
晶胞参数 a
5.4877
Å
晶胞参数 b
5.4877
Å
晶胞参数 c
6.2893
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
La4Ru3
La
4.00 · 57.1%
Ru
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.3431
eV/atom
形成能
0.0973
eV/atom
校正后总能量
-46.8564
eV
原始总能量
-46.8564
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
12.2274
总磁矩
0.1303
μB

其他信息

原型 ID

A3B4_119_spg191

分解产物

La5Ru3 LaRu2

计算时间

2023-03-18 01:25:48.382251

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: agm005487392).

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 agm005487392
data_agm005487392
_cell_length_a     5.48770
_cell_length_b     5.48770
_cell_length_c     6.28927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       164.02585
_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 0.00000 0.00000 0.23203 1.00000
  La2 La 0.00000 0.00000 0.76797 1.00000
  La3 La 0.66667 0.33333 0.50000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
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