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ZnH4Pd5

Alexandria ALEX

Alex-ID: agm006110331 · 空间群: C2/m (#12)

基础信息

化学式
ZnH4Pd5
Alex-ID
agm006110331
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
105.45
ų
晶胞参数 a
2.9725
Å
晶胞参数 b
7.5734
Å
晶胞参数 c
5.4019
Å
α 角
65.60
°
β 角
106.25
°
γ 角
90.23
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH4Pd5
Zn
1.00 · 10.0%
H
4.00 · 40.0%
Pd
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.2099
eV/atom
校正后总能量
-42.3006
eV
原始总能量
-42.3006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0885
eV
费米能级态密度
1.4746
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_388_spg12

分解产物

ZnHPd2 HPd

计算时间

2023-07-12 09:32:41.125920

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: agm006110331).

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 agm006110331
data_agm006110331
_cell_length_a     2.97253
_cell_length_b     7.57336
_cell_length_c     5.40189
_cell_angle_alpha  65.59893
_cell_angle_beta   106.24677
_cell_angle_gamma  90.23286
_cell_volume       105.45399
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  H1 H 0.24280 0.87444 0.49225 1.00000
  H2 H 0.03775 0.61933 0.07112 1.00000
  H3 H 0.75720 0.12556 0.50775 1.00000
  H4 H 0.96225 0.38067 0.92888 1.00000
  Pd1 Pd 0.86291 0.85293 0.72802 1.00000
  Pd2 Pd 0.81982 0.31029 0.63856 1.00000
  Pd3 Pd 0.18018 0.68971 0.36144 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.13709 0.14707 0.27198 1.00000
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