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Bi8PPd4

Alexandria ALEX

Alex-ID: agm097308885 · 空间群: P1 (#1)

基础信息

化学式
Bi8PPd4
Alex-ID
agm097308885
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
338.04
ų
晶胞参数 a
3.5409
Å
晶胞参数 b
10.3803
Å
晶胞参数 c
10.0255
Å
α 角
69.49
°
β 角
99.34
°
γ 角
99.73
°

组成

元素组成(原子分数)
组成信息
化学式
Bi8PPd4
Bi
8.00 · 61.5%
P
1.00 · 7.7%
Pd
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1567
eV/atom
形成能
-0.1132
eV/atom
校正后总能量
-58.7010
eV
原始总能量
-58.7010
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
4.8693
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1599_spg6

分解产物

P2Pd Bi2Pd Bi

计算时间

2025-06-18 04:42:42

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: agm097308885).

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 agm097308885
data_agm097308885
_cell_length_a     3.54088
_cell_length_b     10.38025
_cell_length_c     10.02550
_cell_angle_alpha  69.49135
_cell_angle_beta   99.33979
_cell_angle_gamma  99.73252
_cell_volume       338.04014
_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
  Bi1 Bi 0.51196 0.34391 0.15910 1.00000
  Bi2 Bi 0.82936 0.69698 0.34973 1.00000
  Bi3 Bi 0.45200 0.69765 0.67412 1.00000
  Bi4 Bi 0.60186 0.08223 0.57746 1.00000
  Bi5 Bi 0.40542 0.01582 0.22243 1.00000
  Bi6 Bi 0.19581 0.38791 0.45702 1.00000
  Bi7 Bi 0.32974 0.29719 0.83603 1.00000
  Bi8 Bi 0.60699 0.69520 0.01460 1.00000
  P1 P 0.70060 0.00095 0.88857 1.00000
  Pd1 Pd 0.10449 0.88901 0.80013 1.00000
  Pd2 Pd 0.96953 0.48906 0.92523 1.00000
  Pd3 Pd 0.82379 0.48427 0.62896 1.00000
  Pd4 Pd 0.96844 0.91982 0.46662 1.00000
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