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Pd6Pt2Au

Alexandria ALEX

Alex-ID: agm005650045 · 空间群: C2/c (#15)

基础信息

化学式
Pd6Pt2Au
Alex-ID
agm005650045
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
291.75
ų
晶胞参数 a
5.0625
Å
晶胞参数 b
8.8397
Å
晶胞参数 c
8.8397
Å
α 角
48.16
°
β 角
97.44
°
γ 角
97.44
°

组成

元素组成(原子分数)
组成信息
化学式
Pd6Pt2Au
Pd
12.00 · 66.7%
Pt
4.00 · 22.2%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1341
eV/atom
形成能
0.0935
eV/atom
校正后总能量
-91.5385
eV
原始总能量
-91.5385
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
34.8626
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2170_spg15

分解产物

Pd3Au Pd3Pt2

计算时间

2023-07-09 05:18:20.195925

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: agm005650045).

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 agm005650045
data_agm005650045
_cell_length_a     5.06254
_cell_length_b     8.83973
_cell_length_c     8.83973
_cell_angle_alpha  48.16297
_cell_angle_beta   97.43933
_cell_angle_gamma  97.43934
_cell_volume       291.75375
_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
  Pd1 Pd 0.63636 0.55335 0.59784 1.00000
  Pd2 Pd 0.86364 0.40216 0.44665 1.00000
  Pd3 Pd 0.36364 0.44665 0.40216 1.00000
  Pd4 Pd 0.13636 0.59784 0.55335 1.00000
  Pd5 Pd 0.88752 0.95101 0.38992 1.00000
  Pd6 Pd 0.61248 0.61008 0.04899 1.00000
  Pd7 Pd 0.11248 0.04899 0.61008 1.00000
  Pd8 Pd 0.38752 0.38992 0.95101 1.00000
  Pd9 Pd 0.15730 0.76690 0.03026 1.00000
  Pd10 Pd 0.34270 0.96974 0.23310 1.00000
  Pd11 Pd 0.84270 0.23310 0.96974 1.00000
  Pd12 Pd 0.65730 0.03026 0.76690 1.00000
  Pt1 Pt 0.45142 0.80394 0.64990 1.00000
  Pt2 Pt 0.04858 0.35010 0.19606 1.00000
  Pt3 Pt 0.54858 0.19606 0.35010 1.00000
  Pt4 Pt 0.95142 0.64990 0.80394 1.00000
  Au1 Au 0.25000 0.17823 0.82177 1.00000
  Au2 Au 0.75000 0.82177 0.17823 1.00000
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