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Bi3PtAu5

Alexandria ALEX

Alex-ID: agm072393366 · 空间群: C2/m (#12)

基础信息

化学式
Bi3PtAu5
Alex-ID
agm072393366
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
207.77
ų
晶胞参数 a
7.6988
Å
晶胞参数 b
7.6988
Å
晶胞参数 c
5.5854
Å
α 角
73.32
°
β 角
73.32
°
γ 角
125.94
°

组成

元素组成(原子分数)
组成信息
化学式
Bi3PtAu5
Bi
3.00 · 33.3%
Pt
1.00 · 11.1%
Au
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1513
eV/atom
形成能
0.0523
eV/atom
校正后总能量
-33.6466
eV
原始总能量
-33.6466
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0261
eV
费米能级态密度
3.3809
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1179_spg12

分解产物

BiAu2 Bi2PtAu Au

计算时间

2024-09-24 17:59:08.988514

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: agm072393366).

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 agm072393366
data_agm072393366
_cell_length_a     7.69876
_cell_length_b     7.69876
_cell_length_c     5.58542
_cell_angle_alpha  73.31717
_cell_angle_beta   73.31717
_cell_angle_gamma  125.94282
_cell_volume       207.77010
_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 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.87489 0.58742 0.98076 1.00000
  Au3 Au 0.12511 0.41258 0.01924 1.00000
  Au4 Au 0.58742 0.87489 0.98076 1.00000
  Au5 Au 0.41258 0.12511 0.01924 1.00000
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