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Pd8Pt5Au

Alexandria ALEX

Alex-ID: agm006116576 · 空间群: I-4 (#82)

基础信息

化学式
Pd8Pt5Au
Alex-ID
agm006116576
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
233.70
ų
晶胞参数 a
6.7216
Å
晶胞参数 b
6.7216
Å
晶胞参数 c
6.7216
Å
α 角
108.90
°
β 角
108.90
°
γ 角
110.61
°

组成

元素组成(原子分数)
组成信息
化学式
Pd8Pt5Au
Pd
8.00 · 57.1%
Pt
5.00 · 35.7%
Au
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.2588
eV/atom
形成能
0.2166
eV/atom
校正后总能量
-72.2273
eV
原始总能量
-72.2273
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
23.1820
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

Pd3Pt2 Pd2Pt3 PdAu

计算时间

2023-08-11 05:27:45.633295

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: agm006116576).

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 agm006116576
data_agm006116576
_cell_length_a     6.72156
_cell_length_b     6.72156
_cell_length_c     6.72156
_cell_angle_alpha  108.90431
_cell_angle_beta   108.90432
_cell_angle_gamma  110.61109
_cell_volume       233.70052
_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 0.99165 0.77452 0.10473 1.00000
  Pd2 Pd 0.22548 0.33021 0.21712 1.00000
  Pd3 Pd 0.62402 0.80570 0.42449 1.00000
  Pd4 Pd 0.19430 0.61879 0.81832 1.00000
  Pd5 Pd 0.80047 0.37598 0.18168 1.00000
  Pd6 Pd 0.11308 0.00835 0.78288 1.00000
  Pd7 Pd 0.66979 0.88692 0.89527 1.00000
  Pd8 Pd 0.38121 0.19953 0.57551 1.00000
  Pt1 Pt 0.84642 0.26018 0.79471 1.00000
  Pt2 Pt 0.73982 0.53453 0.58624 1.00000
  Pt3 Pt 0.46547 0.05171 0.20529 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.94829 0.15358 0.41376 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
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