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Bi8PdAu6

Alexandria ALEX

Alex-ID: agm072129795 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Bi8PdAu6
Alex-ID
agm072129795
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
392.31
ų
晶胞参数 a
7.3290
Å
晶胞参数 b
7.3290
Å
晶胞参数 c
7.3290
Å
α 角
87.20
°
β 角
87.20
°
γ 角
87.20
°

组成

元素组成（原子分数）
组成信息
化学式
Bi8PdAu6
Bi
8.00 · 53.3%
Pd
1.00 · 6.7%
Au
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1039
eV/atom
形成能
-0.0008
eV/atom
校正后总能量
-55.9174
eV
原始总能量
-55.9174
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0555
eV
费米能级态密度
5.7142
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

Bi2Pd BiAu

计算时间

2024-10-07 02:08:39.853768

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: agm072129795).

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 agm072129795
data_agm072129795
_cell_length_a     7.32899
_cell_length_b     7.32899
_cell_length_c     7.32899
_cell_angle_alpha  87.20361
_cell_angle_beta   87.20361
_cell_angle_gamma  87.20361
_cell_volume       392.30765
_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 0.22818 0.22818 0.22818 1.00000
  Bi2 Bi 0.77182 0.77182 0.77182 1.00000
  Bi3 Bi 0.81989 0.07082 0.36561 1.00000
  Bi4 Bi 0.36561 0.81989 0.07082 1.00000
  Bi5 Bi 0.07082 0.36561 0.81989 1.00000
  Bi6 Bi 0.18011 0.92918 0.63439 1.00000
  Bi7 Bi 0.63439 0.18011 0.92918 1.00000
  Bi8 Bi 0.92918 0.63439 0.18011 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.24441 0.59215 0.40417 1.00000
  Au2 Au 0.40417 0.24441 0.59215 1.00000
  Au3 Au 0.59215 0.40417 0.24441 1.00000
  Au4 Au 0.75559 0.40785 0.59583 1.00000
  Au5 Au 0.59583 0.75559 0.40785 1.00000
  Au6 Au 0.40785 0.59583 0.75559 1.00000
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