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ZnH4Pd

Alexandria ALEX

Alex-ID: agm006646172 · 空间群: C2/c (#15)

基础信息

化学式
ZnH4Pd
Alex-ID
agm006646172
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
129.08
ų
晶胞参数 a
6.0672
Å
晶胞参数 b
6.0672
Å
晶胞参数 c
5.2460
Å
α 角
79.57
°
β 角
79.57
°
γ 角
131.78
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH4Pd
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2388
eV/atom
形成能
0.0532
eV/atom
校正后总能量
-38.2211
eV
原始总能量
-38.2211
eV

电子结构

间接带隙
0.8228
eV
直接带隙
0.9253
eV
费米能级态密度
-0.0650
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1169_spg109

分解产物

H2 ZnPd

计算时间

2024-01-29 01:24:28.502541

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: agm006646172).

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 agm006646172
data_agm006646172
_cell_length_a     6.06717
_cell_length_b     6.06717
_cell_length_c     5.24597
_cell_angle_alpha  79.56617
_cell_angle_beta   79.56617
_cell_angle_gamma  131.77937
_cell_volume       129.07777
_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 0.12995 0.87005 0.25000 1.00000
  Zn2 Zn 0.87005 0.12995 0.75000 1.00000
  H1 H 0.26973 0.52204 0.48746 1.00000
  H2 H 0.72494 0.97654 0.48800 1.00000
  H3 H 0.02346 0.27506 0.01200 1.00000
  H4 H 0.97654 0.72494 0.98800 1.00000
  H5 H 0.52204 0.26973 0.98746 1.00000
  H6 H 0.27506 0.02346 0.51200 1.00000
  H7 H 0.47796 0.73027 0.01254 1.00000
  H8 H 0.73027 0.47796 0.51254 1.00000
  Pd1 Pd 0.37357 0.62643 0.75000 1.00000
  Pd2 Pd 0.62643 0.37357 0.25000 1.00000
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