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H6PdPt

Alexandria ALEX

Alex-ID: agm079256872 · 空间群: Fmm2 (#42)

基础信息

化学式
H6PdPt
Alex-ID
agm079256872
元素数
3
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
63.77
ų
晶胞参数 a
3.9708
Å
晶胞参数 b
5.0165
Å
晶胞参数 c
3.9131
Å
α 角
65.27
°
β 角
84.81
°
γ 角
64.92
°

组成

元素组成(原子分数)
组成信息
化学式
H6PdPt
H
6.00 · 75.0%
Pd
1.00 · 12.5%
Pt
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0918
eV/atom
形成能
0.0009
eV/atom
校正后总能量
-30.7120
eV
原始总能量
-30.7120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2555
eV
费米能级态密度
0.5682
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_672_spg71

分解产物

H4Pd HPd H3Pt

计算时间

2025-05-27 04:38:47

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: agm079256872).

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 agm079256872
data_agm079256872
_cell_length_a     3.97081
_cell_length_b     5.01652
_cell_length_c     3.91311
_cell_angle_alpha  65.27314
_cell_angle_beta   84.80554
_cell_angle_gamma  64.91843
_cell_volume       63.76689
_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
  H1 H 0.14627 0.74118 0.27080 1.00000
  H2 H 0.52422 0.74133 0.89976 1.00000
  H3 H 0.79569 0.48134 0.55045 1.00000
  H4 H 0.12838 0.48348 0.87337 1.00000
  H5 H 0.78254 0.18288 0.18910 1.00000
  H6 H 0.43499 0.18264 0.52846 1.00000
  Pd1 Pd 0.14476 0.11407 0.89489 1.00000
  Pt1 Pt 0.79315 0.82308 0.54317 1.00000
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