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ZnNi4H

Alexandria ALEX

Alex-ID: agm005805834 · 空间群: C2/c (#15)

基础信息

化学式
ZnNi4H
Alex-ID
agm005805834
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
117.43
ų
晶胞参数 a
4.4179
Å
晶胞参数 b
4.9538
Å
晶胞参数 c
6.7078
Å
α 角
59.88
°
β 角
70.79
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
ZnNi4H
Zn
2.00 · 16.7%
Ni
8.00 · 66.7%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0522
eV/atom
形成能
-0.1007
eV/atom
校正后总能量
-56.5158
eV
原始总能量
-56.5158
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
17.8929
总磁矩
0.8161
μB

其他信息

原型 ID

ABC4_828_spg15

分解产物

ZnNi3H Ni

计算时间

2023-07-10 19:04:48.751368

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: agm005805834).

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 agm005805834
data_agm005805834
_cell_length_a     4.41788
_cell_length_b     4.95380
_cell_length_c     6.70783
_cell_angle_alpha  59.88229
_cell_angle_beta   70.78636
_cell_angle_gamma  90.01534
_cell_volume       117.42676
_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 0.90916 0.25009 0.00004 1.00000
  Zn2 Zn 0.09084 0.74991 0.99996 1.00000
  Ni1 Ni 0.48418 0.75108 0.19634 1.00000
  Ni2 Ni 0.68043 0.74902 0.80334 1.00000
  Ni3 Ni 0.51582 0.24892 0.80366 1.00000
  Ni4 Ni 0.31957 0.25098 0.19666 1.00000
  Ni5 Ni 0.88740 0.74987 0.40242 1.00000
  Ni6 Ni 0.28993 0.75031 0.59718 1.00000
  Ni7 Ni 0.11260 0.25013 0.59758 1.00000
  Ni8 Ni 0.71007 0.24969 0.40282 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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