导航

HEAS Data Platform · 材料科学计算数据库

ZnH3Pd

Alexandria ALEX

Alex-ID: agm007704259 · 空间群: C2/c (#15)

基础信息

化学式
ZnH3Pd
Alex-ID
agm007704259
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
197.06
ų
晶胞参数 a
4.8436
Å
晶胞参数 b
4.8436
Å
晶胞参数 c
9.6712
Å
α 角
70.14
°
β 角
70.14
°
γ 角
73.54
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH3Pd
Zn
4.00 · 20.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1790
eV/atom
形成能
-0.0436
eV/atom
校正后总能量
-65.6331
eV
原始总能量
-65.6331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7532
eV
费米能级态密度
1.1108
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2795_spg15

分解产物

H2 ZnPd

计算时间

2024-02-09 04:51:33

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: agm007704259).

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 agm007704259
data_agm007704259
_cell_length_a     4.84358
_cell_length_b     4.84358
_cell_length_c     9.67121
_cell_angle_alpha  70.14400
_cell_angle_beta   70.14400
_cell_angle_gamma  73.54065
_cell_volume       197.06258
_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 0.80978 0.19022 0.75000 1.00000
  Zn2 Zn 0.19022 0.80978 0.25000 1.00000
  Zn3 Zn 0.32574 0.67426 0.75000 1.00000
  Zn4 Zn 0.67426 0.32574 0.25000 1.00000
  H1 H 0.05140 0.44809 0.75483 1.00000
  H2 H 0.55191 0.94860 0.74517 1.00000
  H3 H 0.94860 0.55191 0.24517 1.00000
  H4 H 0.44809 0.05140 0.25483 1.00000
  H5 H 0.03436 0.81870 0.95319 1.00000
  H6 H 0.18130 0.96564 0.54681 1.00000
  H7 H 0.96564 0.18130 0.04681 1.00000
  H8 H 0.81870 0.03436 0.45319 1.00000
  H9 H 0.66742 0.57043 0.59169 1.00000
  H10 H 0.42957 0.33258 0.90831 1.00000
  H11 H 0.33258 0.42957 0.40831 1.00000
  H12 H 0.57043 0.66742 0.09169 1.00000
  Pd1 Pd 0.75075 0.89933 0.11886 1.00000
  Pd2 Pd 0.10067 0.24925 0.38114 1.00000
  Pd3 Pd 0.24925 0.10067 0.88114 1.00000
  Pd4 Pd 0.89933 0.75075 0.61886 1.00000
获取直接链接