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LaFe3Ni2

Alexandria ALEX

Alex-ID: agm033130754 · 空间群: Cmmm (#65)

基础信息

化学式
LaFe3Ni2
Alex-ID
agm033130754
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
90.33
ų
晶胞参数 a
5.0750
Å
晶胞参数 b
5.0750
Å
晶胞参数 c
3.9780
Å
α 角
90.00
°
β 角
90.00
°
γ 角
118.16
°

组成

元素组成(原子分数)
组成信息
化学式
LaFe3Ni2
La
1.00 · 16.7%
Fe
3.00 · 50.0%
Ni
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1273
eV/atom
形成能
-0.0817
eV/atom
校正后总能量
-42.3735
eV
原始总能量
-42.3735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
4.1561
总磁矩
7.9570
μB

其他信息

原型 ID

AB2C3_492_spg12

分解产物

La3Ni4 Fe LaNi5

计算时间

2024-09-13 13:58:16.767839

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: agm033130754).

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 agm033130754
data_agm033130754
_cell_length_a     5.07496
_cell_length_b     5.07496
_cell_length_c     3.97800
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.16055
_cell_volume       90.32668
_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 0.00000 1.00000
  Fe1 Fe 0.65890 0.34110 0.00000 1.00000
  Fe2 Fe 0.34110 0.65890 0.00000 1.00000
  Fe3 Fe 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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