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AlPd2Pt3

Alexandria ALEX

Alex-ID: agm005663249 · 空间群: C2/c (#15)

基础信息

化学式
AlPd2Pt3
Alex-ID
agm005663249
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
190.22
ų
晶胞参数 a
5.3036
Å
晶胞参数 b
5.3206
Å
晶胞参数 c
7.3259
Å
α 角
111.29
°
β 角
86.73
°
γ 角
99.03
°

组成

元素组成(原子分数)
组成信息
化学式
AlPd2Pt3
Al
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1810
eV/atom
形成能
-0.2838
eV/atom
校正后总能量
-68.1957
eV
原始总能量
-68.1957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0312
eV
费米能级态密度
12.4451
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2092_spg15

分解产物

AlPt3 AlPd5 Pd2Pt3

计算时间

2023-08-07 04:03:55.425332

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: agm005663249).

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 agm005663249
data_agm005663249
_cell_length_a     5.30363
_cell_length_b     5.32057
_cell_length_c     7.32588
_cell_angle_alpha  111.29285
_cell_angle_beta   86.73181
_cell_angle_gamma  99.03249
_cell_volume       190.22389
_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
  Al1 Al 0.75000 0.34506 0.69011 1.00000
  Al2 Al 0.25000 0.65494 0.30989 1.00000
  Pd1 Pd 0.92349 0.74269 0.00755 1.00000
  Pd2 Pd 0.57651 0.26486 0.00755 1.00000
  Pd3 Pd 0.07651 0.25731 0.99245 1.00000
  Pd4 Pd 0.42349 0.73514 0.99245 1.00000
  Pt1 Pt 0.75000 0.85039 0.70078 1.00000
  Pt2 Pt 0.25000 0.14961 0.29922 1.00000
  Pt3 Pt 0.69476 0.91818 0.35803 1.00000
  Pt4 Pt 0.30524 0.08182 0.64197 1.00000
  Pt5 Pt 0.80524 0.43985 0.35803 1.00000
  Pt6 Pt 0.19476 0.56015 0.64197 1.00000
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