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H5Pd

Alexandria ALEX

Alex-ID: agm097337232 · 空间群: P1 (#1)

基础信息

化学式
H5Pd
Alex-ID
agm097337232
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
109.49
ų
晶胞参数 a
5.7573
Å
晶胞参数 b
5.0089
Å
晶胞参数 c
5.0298
Å
α 角
119.92
°
β 角
89.51
°
γ 角
115.47
°

组成

元素组成(原子分数)
组成信息
化学式
H5Pd
H
10.00 · 83.3%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0685
eV/atom
形成能
-0.0116
eV/atom
校正后总能量
-42.9225
eV
原始总能量
-42.9225
eV

电子结构

间接带隙
2.4665
eV
直接带隙
2.4665
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_1996_spg1

分解产物

H4Pd H2

计算时间

2025-06-14 10:59:45

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: agm097337232).

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 agm097337232
data_agm097337232
_cell_length_a     5.75729
_cell_length_b     5.00895
_cell_length_c     5.02983
_cell_angle_alpha  119.92429
_cell_angle_beta   89.51086
_cell_angle_gamma  115.47069
_cell_volume       109.49040
_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 0.53778 0.92690 0.99820 1.00000
  H2 H 0.46851 0.20913 0.65720 1.00000
  H3 H 0.99571 0.87323 0.12916 1.00000
  H4 H 0.00039 0.87684 0.82549 1.00000
  H5 H 0.39939 0.90705 0.99174 1.00000
  H6 H 0.99927 0.27203 0.52247 1.00000
  H7 H 0.99914 0.27198 0.82609 1.00000
  H8 H 0.00478 0.57511 0.52333 1.00000
  H9 H 0.99992 0.57546 0.12937 1.00000
  H10 H 0.59492 0.36451 0.67985 1.00000
  Pd1 Pd 0.00279 0.90965 0.49455 1.00000
  Pd2 Pd 0.99739 0.23811 0.15741 1.00000
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