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Pr8Bi6Au

Alexandria ALEX

Alex-ID: agm072869094 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pr8Bi6Au
Alex-ID
agm072869094
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
525.85
ų
晶胞参数 a
8.5806
Å
晶胞参数 b
8.5806
Å
晶胞参数 c
8.5806
Å
α 角
68.38
°
β 角
68.38
°
γ 角
68.38
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Bi6Au
Pr
8.00 · 53.3%
Bi
6.00 · 40.0%
Au
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1028
eV/atom
形成能
-0.7859
eV/atom
校正后总能量
-76.6234
eV
原始总能量
-76.6234
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
16.3418
总磁矩
0.0014
μB

其他信息

原型 ID

AB6C8_0_spg148

分解产物

PrBi Pr5Bi3 PrAu

计算时间

2024-10-07 04:02:32.246136

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: agm072869094).

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 agm072869094
data_agm072869094
_cell_length_a     8.58065
_cell_length_b     8.58065
_cell_length_c     8.58065
_cell_angle_alpha  68.38084
_cell_angle_beta   68.38084
_cell_angle_gamma  68.38084
_cell_volume       525.84984
_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
  Pr1 Pr 0.33330 0.33330 0.33330 1.00000
  Pr2 Pr 0.66670 0.66670 0.66670 1.00000
  Pr3 Pr 0.81780 0.09302 0.35264 1.00000
  Pr4 Pr 0.35264 0.81780 0.09302 1.00000
  Pr5 Pr 0.09302 0.35264 0.81780 1.00000
  Pr6 Pr 0.18220 0.90698 0.64736 1.00000
  Pr7 Pr 0.64736 0.18220 0.90698 1.00000
  Pr8 Pr 0.90698 0.64736 0.18220 1.00000
  Bi1 Bi 0.07461 0.69962 0.46355 1.00000
  Bi2 Bi 0.46355 0.07461 0.69962 1.00000
  Bi3 Bi 0.69962 0.46355 0.07461 1.00000
  Bi4 Bi 0.92539 0.30038 0.53645 1.00000
  Bi5 Bi 0.53645 0.92539 0.30038 1.00000
  Bi6 Bi 0.30038 0.53645 0.92539 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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