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Pa4Bi5P

Alexandria ALEX

Alex-ID: agm003658596 · 空间群: C2/m (#12)

基础信息

化学式
Pa4Bi5P
Alex-ID
agm003658596
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
312.97
ų
晶胞参数 a
4.2821
Å
晶胞参数 b
8.0497
Å
晶胞参数 c
9.4029
Å
α 角
82.80
°
β 角
103.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pa4Bi5P
Pa
4.00 · 40.0%
Bi
5.00 · 50.0%
P
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1820
eV/atom
形成能
-0.2365
eV/atom
校正后总能量
-65.1748
eV
原始总能量
-65.1748
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0339
eV
费米能级态密度
14.3679
总磁矩
0.0018
μB

其他信息

原型 ID

AB4C5_225_spg12

分解产物

Pa4Bi5 PaBi2 PaP

计算时间

2022-04-07 20:06:52.481912

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: agm003658596).

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 agm003658596
data_agm003658596
_cell_length_a     4.28212
_cell_length_b     8.04970
_cell_length_c     9.40288
_cell_angle_alpha  82.79722
_cell_angle_beta   103.16184
_cell_angle_gamma  90.00000
_cell_volume       312.97387
_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 0.63912 0.08501 0.27825 1.00000
  Pa2 Pa 0.96944 0.21724 0.93888 1.00000
  Pa3 Pa 0.36088 0.91499 0.72175 1.00000
  Pa4 Pa 0.03056 0.78276 0.06112 1.00000
  Bi1 Bi 0.13719 0.38593 0.27439 1.00000
  Bi2 Bi 0.20008 0.80942 0.40015 1.00000
  Bi3 Bi 0.79992 0.19058 0.59985 1.00000
  Bi4 Bi 0.50000 0.50000 0.00000 1.00000
  Bi5 Bi 0.86281 0.61407 0.72561 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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