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Nb2Zn3NiH12

Alexandria ALEX

Alex-ID: agm006558355 · 空间群: P1 (#1)

基础信息

化学式
Nb2Zn3NiH12
Alex-ID
agm006558355
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
156.31
ų
晶胞参数 a
5.2201
Å
晶胞参数 b
5.0876
Å
晶胞参数 c
6.4921
Å
α 角
73.42
°
β 角
81.34
°
γ 角
71.44
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Zn3NiH12
Nb
2.00 · 11.1%
Zn
3.00 · 16.7%
Ni
1.00 · 5.6%
H
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1107
eV/atom
形成能
-0.0411
eV/atom
校正后总能量
-69.3753
eV
原始总能量
-69.3753
eV

电子结构

间接带隙
0.5988
eV
直接带隙
0.6769
eV
费米能级态密度
-0.1421
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_697_spg1

分解产物

ZnH2 NbH2 ZnNi H2

计算时间

2025-05-26 16:54:00

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: agm006558355).

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 agm006558355
data_agm006558355
_cell_length_a     5.22007
_cell_length_b     5.08759
_cell_length_c     6.49211
_cell_angle_alpha  73.41884
_cell_angle_beta   81.34128
_cell_angle_gamma  71.44174
_cell_volume       156.31351
_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 0.50351 0.51672 0.32496 1.00000
  Nb2 Nb 0.53056 0.43266 0.77632 1.00000
  Zn1 Zn 0.80675 0.79027 0.95284 1.00000
  Zn2 Zn 0.50065 0.96187 0.50887 1.00000
  Zn3 Zn 0.03182 0.26022 0.19676 1.00000
  Ni1 Ni 0.22423 0.95266 0.93925 1.00000
  H1 H 0.70929 0.15488 0.30601 1.00000
  H2 H 0.17906 0.86057 0.21091 1.00000
  H3 H 0.27215 0.52227 0.57709 1.00000
  H4 H 0.79908 0.62246 0.74854 1.00000
  H5 H 0.65075 0.81860 0.20869 1.00000
  H6 H 0.21765 0.31066 0.92685 1.00000
  H7 H 0.23050 0.78797 0.75741 1.00000
  H8 H 0.89241 0.13222 0.86991 1.00000
  H9 H 0.77020 0.37495 0.52822 1.00000
  H10 H 0.23452 0.32872 0.35240 1.00000
  H11 H 0.50169 0.06753 0.79205 1.00000
  H12 H 0.44520 0.60477 0.02292 1.00000
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