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LaNi2Ru

Alexandria ALEX

Alex-ID: agm003786166 · 空间群: I4/mmm (#139)

基础信息

化学式
LaNi2Ru
Alex-ID
agm003786166
元素数
3
位点数
4
空间群
I4/mmm (#139)
晶系
tetragonal
体积
65.07
ų
晶胞参数 a
4.8160
Å
晶胞参数 b
4.8160
Å
晶胞参数 c
4.8160
Å
α 角
129.30
°
β 角
129.42
°
γ 角
74.43
°

组成

元素组成(原子分数)
组成信息
化学式
LaNi2Ru
La
1.00 · 25.0%
Ni
2.00 · 50.0%
Ru
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.4510
eV/atom
形成能
0.1376
eV/atom
校正后总能量
-25.2208
eV
原始总能量
-25.2208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
6.6934
总磁矩
0.6310
μB

其他信息

原型 ID

ABC2_7018_spg12

分解产物

LaNi5 La3Ni4 Ru

计算时间

2023-03-15 08:39:11.797844

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: agm003786166).

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 agm003786166
data_agm003786166
_cell_length_a     4.81602
_cell_length_b     4.81602
_cell_length_c     4.81602
_cell_angle_alpha  129.30491
_cell_angle_beta   129.42369
_cell_angle_gamma  74.42516
_cell_volume       65.07433
_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 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.99992 0.99992 0.00000 1.00000
  Ni2 Ni 0.50008 0.50008 1.00000 1.00000
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
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