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LiFe3Pt4

Alexandria ALEX

Alex-ID: agm063205347 · 空间群: Fmmm (#69)

基础信息

化学式
LiFe3Pt4
Alex-ID
agm063205347
元素数
3
位点数
8
空间群
Fmmm (#69)
晶系
orthorhombic
体积
111.74
ų
晶胞参数 a
6.6250
Å
晶胞参数 b
6.2019
Å
晶胞参数 c
4.5685
Å
α 角
74.18
°
β 角
64.25
°
γ 角
41.57
°

组成

元素组成(原子分数)
组成信息
化学式
LiFe3Pt4
Li
1.00 · 12.5%
Fe
3.00 · 37.5%
Pt
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.2910
eV/atom
校正后总能量
-53.9824
eV
原始总能量
-53.9824
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
5.5641
总磁矩
10.5714
μB

其他信息

原型 ID

AB3C4_1212_spg12

分解产物

FePt LiPt

计算时间

2025-03-05 05:47:50

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: agm063205347).

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 agm063205347
data_agm063205347
_cell_length_a     6.62500
_cell_length_b     6.20186
_cell_length_c     4.56855
_cell_angle_alpha  74.18445
_cell_angle_beta   64.24921
_cell_angle_gamma  41.56634
_cell_volume       111.74061
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.25200 0.25200 0.74800 1.00000
  Fe3 Fe 0.74800 0.74800 0.25200 1.00000
  Pt1 Pt 0.87598 0.87598 0.62402 1.00000
  Pt2 Pt 0.12402 0.12402 0.37598 1.00000
  Pt3 Pt 0.62402 0.62402 0.87598 1.00000
  Pt4 Pt 0.37598 0.37598 0.12402 1.00000
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