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Pa4Fe3Bi8

Alexandria ALEX

Alex-ID: agm005708563 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Pa4Fe3Bi8
Alex-ID
agm005708563
元素数
3
位点数
15
空间群
P-4m2 (#115)
晶系
tetragonal
体积
378.06
ų
晶胞参数 a
4.5481
Å
晶胞参数 b
4.5481
Å
晶胞参数 c
18.2770
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
Pa4Fe3Bi8
Pa
4.00 · 26.7%
Fe
3.00 · 20.0%
Bi
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0534
eV/atom
形成能
-0.1385
eV/atom
校正后总能量
-96.5085
eV
原始总能量
-96.5085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
14.7571
总磁矩
2.0735
μB

其他信息

原型 ID

A3B4C8_1_spg115

分解产物

PaFeBi Bi PaBi2

计算时间

2023-06-29 19:10:17.942905

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: agm005708563).

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 agm005708563
data_agm005708563
_cell_length_a     4.54811
_cell_length_b     4.54811
_cell_length_c     18.27695
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.06437
_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
  Pa1 Pa 0.50000 1.00000 0.39591 1.00000
  Pa2 Pa 0.50000 1.00000 0.89717 1.00000
  Pa3 Pa 0.00000 0.50000 0.10283 1.00000
  Pa4 Pa 0.00000 0.50000 0.60409 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 1.00000 0.07652 1.00000
  Bi2 Bi 0.50000 0.00000 0.58362 1.00000
  Bi3 Bi 0.00000 0.50000 0.41638 1.00000
  Bi4 Bi 0.00000 0.50000 0.92348 1.00000
  Bi5 Bi 0.50000 0.50000 0.24694 1.00000
  Bi6 Bi 0.50000 0.50000 0.75306 1.00000
  Bi7 Bi 0.00000 0.00000 0.24659 1.00000
  Bi8 Bi 0.00000 1.00000 0.75341 1.00000
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