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FePb2

Alexandria ALEX

Alex-ID: agm005483036 · 空间群: C2/m (#12)

基础信息

化学式
FePb2
Alex-ID
agm005483036
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
148.99
ų
晶胞参数 a
7.4289
Å
晶胞参数 b
7.4289
Å
晶胞参数 c
6.5157
Å
α 角
73.31
°
β 角
73.31
°
γ 角
25.70
°

组成

元素组成(原子分数)
组成信息
化学式
FePb2
Fe
2.00 · 33.3%
Pb
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4008
eV/atom
形成能
0.4008
eV/atom
校正后总能量
-29.3538
eV
原始总能量
-29.3538
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
5.7578
总磁矩
5.2433
μB

其他信息

原型 ID

AB2_3100_spg71

分解产物

Pb Fe

计算时间

2023-03-20 20:39:34.190183

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: agm005483036).

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 agm005483036
data_agm005483036
_cell_length_a     7.42894
_cell_length_b     7.42894
_cell_length_c     6.51566
_cell_angle_alpha  73.30628
_cell_angle_beta   73.30628
_cell_angle_gamma  25.69514
_cell_volume       148.99271
_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
  Fe1 Fe 0.49898 0.49898 0.31997 1.00000
  Fe2 Fe 0.50102 0.50102 0.68003 1.00000
  Pb1 Pb 0.11807 0.11807 0.92161 1.00000
  Pb2 Pb 0.84659 0.84659 0.60337 1.00000
  Pb3 Pb 0.15341 0.15341 0.39663 1.00000
  Pb4 Pb 0.88193 0.88193 0.07839 1.00000
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