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Pa(H2Pd)4

Alexandria ALEX

Alex-ID: agm007343091 · 空间群: P1 (#1)

基础信息

化学式
Pa(H2Pd)4
Alex-ID
agm007343091
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
126.17
ų
晶胞参数 a
5.5460
Å
晶胞参数 b
4.9732
Å
晶胞参数 c
5.1558
Å
α 角
91.53
°
β 角
90.01
°
γ 角
117.42
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(H2Pd)4
Pa
1.00 · 7.7%
H
8.00 · 61.5%
Pd
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0874
eV/atom
形成能
-0.1925
eV/atom
校正后总能量
-58.6898
eV
原始总能量
-58.6898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0335
eV
费米能级态密度
5.0586
总磁矩
0.8053
μB

其他信息

原型 ID

AB4C8_522_spg1

分解产物

PaPd5 H4Pd PaH4

计算时间

2024-03-05 23:28:37.869974

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: agm007343091).

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 agm007343091
data_agm007343091
_cell_length_a     5.54596
_cell_length_b     4.97323
_cell_length_c     5.15580
_cell_angle_alpha  91.53209
_cell_angle_beta   90.00943
_cell_angle_gamma  117.42053
_cell_volume       126.16977
_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
  Pa1 Pa 0.35466 0.62655 0.06697 1.00000
  H1 H 0.53398 0.13441 0.34980 1.00000
  H2 H 0.36973 0.70355 0.55104 1.00000
  H3 H 0.95305 0.14572 0.13814 1.00000
  H4 H 0.87136 0.69878 0.55830 1.00000
  H5 H 0.35625 0.12952 0.92843 1.00000
  H6 H 0.75746 0.10915 0.74695 1.00000
  H7 H 0.96831 0.68872 0.10683 1.00000
  H8 H 0.15695 0.19002 0.51124 1.00000
  Pd1 Pd 0.95402 0.92363 0.86701 1.00000
  Pd2 Pd 0.01784 0.43930 0.57311 1.00000
  Pd3 Pd 0.50766 0.42850 0.54557 1.00000
  Pd4 Pd 0.69872 0.28214 0.05660 1.00000
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