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Nb(ZnH2)6

Alexandria ALEX

Alex-ID: agm007346880 · 空间群: R-3 (#148)

基础信息

化学式
Nb(ZnH2)6
Alex-ID
agm007346880
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
175.92
ų
晶胞参数 a
6.6208
Å
晶胞参数 b
6.6208
Å
晶胞参数 c
6.6208
Å
α 角
114.03
°
β 角
114.03
°
γ 角
114.03
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(ZnH2)6
Nb
1.00 · 5.3%
Zn
6.00 · 31.6%
H
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.2904
eV/atom
形成能
0.2051
eV/atom
校正后总能量
-52.7194
eV
原始总能量
-52.7194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7634
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_30_spg148

分解产物

ZnH2 NbH2 Zn

计算时间

2025-05-26 17:55:44

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: agm007346880).

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 agm007346880
data_agm007346880
_cell_length_a     6.62082
_cell_length_b     6.62082
_cell_length_c     6.62082
_cell_angle_alpha  114.03128
_cell_angle_beta   114.03128
_cell_angle_gamma  114.03128
_cell_volume       175.91724
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.01836 0.74164 0.54833 1.00000
  Zn2 Zn 0.25836 0.45167 0.98164 1.00000
  Zn3 Zn 0.45167 0.98164 0.25836 1.00000
  Zn4 Zn 0.98164 0.25836 0.45167 1.00000
  Zn5 Zn 0.74164 0.54833 0.01836 1.00000
  Zn6 Zn 0.54833 0.01836 0.74164 1.00000
  H1 H 0.61682 0.79291 0.61741 1.00000
  H2 H 0.79291 0.61741 0.61682 1.00000
  H3 H 0.61741 0.61682 0.79291 1.00000
  H4 H 0.38318 0.20709 0.38259 1.00000
  H5 H 0.20709 0.38259 0.38318 1.00000
  H6 H 0.38259 0.38318 0.20709 1.00000
  H7 H 0.00670 0.96587 0.29127 1.00000
  H8 H 0.70873 0.99330 0.03413 1.00000
  H9 H 0.03413 0.70873 0.99330 1.00000
  H10 H 0.99330 0.03413 0.70873 1.00000
  H11 H 0.29127 0.00670 0.96587 1.00000
  H12 H 0.96587 0.29127 0.00670 1.00000
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