导航

HEAS Data Platform · 材料科学计算数据库

Fe2Pb

Alexandria ALEX

Alex-ID: agm005509746 · 空间群: Pa-3 (#205)

基础信息

化学式
Fe2Pb
Alex-ID
agm005509746
元素数
2
位点数
12
空间群
Pa-3 (#205)
晶系
cubic
体积
249.23
ų
晶胞参数 a
6.2931
Å
晶胞参数 b
6.2931
Å
晶胞参数 c
6.2931
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Pb
Pb
4.00 · 33.3%
Fe
8.00 · 66.7%

能量与稳定性

凸包上方能量
1.0950
eV/atom
形成能
1.0950
eV/atom
校正后总能量
-69.3948
eV
原始总能量
-69.3948
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
11.3102
总磁矩
20.9174
μB

其他信息

原型 ID

AB2_21_spg205

分解产物

Pb Fe

计算时间

2023-04-06 12:27:32

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: agm005509746).

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 agm005509746
data_agm005509746
_cell_length_a     6.29314
_cell_length_b     6.29314
_cell_length_c     6.29314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.23156
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.60077 0.60077 0.39923 1.00000
  Fe2 Fe 0.39923 0.39923 0.60077 1.00000
  Fe3 Fe 0.10077 0.89923 0.60077 1.00000
  Fe4 Fe 0.89923 0.10077 0.39923 1.00000
  Fe5 Fe 0.39923 0.10077 0.10077 1.00000
  Fe6 Fe 0.60077 0.89923 0.89923 1.00000
  Fe7 Fe 0.89923 0.39923 0.89923 1.00000
  Fe8 Fe 0.10077 0.60077 0.10077 1.00000
获取直接链接