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La2Ru3W

Alexandria ALEX

Alex-ID: agm031895309 · 空间群: R-3m (#166)

基础信息

化学式
La2Ru3W
Alex-ID
agm031895309
元素数
3
位点数
6
空间群
R-3m (#166)
晶系
trigonal
体积
118.74
ų
晶胞参数 a
5.2141
Å
晶胞参数 b
5.2141
Å
晶胞参数 c
5.2141
Å
α 角
68.77
°
β 角
68.77
°
γ 角
68.77
°

组成

元素组成(原子分数)
组成信息
化学式
La2Ru3W
La
2.00 · 33.3%
Ru
3.00 · 50.0%
W
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0293
eV/atom
形成能
-0.1403
eV/atom
校正后总能量
-51.4772
eV
原始总能量
-51.4772
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
5.9399
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_8_spg166

分解产物

La2Ru Ru3W W

计算时间

2025-04-13 17:20:10

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: agm031895309).

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 agm031895309
data_agm031895309
_cell_length_a     5.21406
_cell_length_b     5.21406
_cell_length_c     5.21406
_cell_angle_alpha  68.77498
_cell_angle_beta   68.77498
_cell_angle_gamma  68.77498
_cell_volume       118.74152
_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 0.37098 0.37098 0.37098 1.00000
  La2 La 0.62902 0.62902 0.62902 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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