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NbZn(NiH4)2

Alexandria ALEX

Alex-ID: agm007170146 · 空间群: P-1 (#2)

基础信息

化学式
NbZn(NiH4)2
Alex-ID
agm007170146
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
89.49
ų
晶胞参数 a
3.2495
Å
晶胞参数 b
5.0788
Å
晶胞参数 c
6.7943
Å
α 角
64.33
°
β 角
63.04
°
γ 角
73.26
°

组成

元素组成(原子分数)
组成信息
化学式
NbZn(NiH4)2
Nb
1.00 · 8.3%
Zn
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1303
eV/atom
形成能
-0.0198
eV/atom
校正后总能量
-49.0715
eV
原始总能量
-49.0715
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0234
eV
费米能级态密度
2.7518
总磁矩
0.2310
μB

其他信息

原型 ID

ABC2D8_204_spg12

分解产物

NiH4 NbH2 ZnNi H2

计算时间

2025-05-27 08:33:14

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: agm007170146).

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 agm007170146
data_agm007170146
_cell_length_a     3.24947
_cell_length_b     5.07875
_cell_length_c     6.79428
_cell_angle_alpha  64.33189
_cell_angle_beta   63.04384
_cell_angle_gamma  73.25785
_cell_volume       89.49375
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.61666 0.70581 0.79197 1.00000
  Ni2 Ni 0.38334 0.29419 0.20803 1.00000
  H1 H 0.88730 0.72862 0.51027 1.00000
  H2 H 0.50768 0.07297 0.71780 1.00000
  H3 H 0.11270 0.27138 0.48973 1.00000
  H4 H 0.16622 0.70437 0.74142 1.00000
  H5 H 0.83378 0.29563 0.25858 1.00000
  H6 H 0.60208 0.35050 0.92100 1.00000
  H7 H 0.39792 0.64950 0.07900 1.00000
  H8 H 0.49232 0.92703 0.28220 1.00000
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