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Zr8Nb6H

Alexandria ALEX

Alex-ID: agm072147517 · 空间群: P-1 (#2)

基础信息

化学式
Zr8Nb6H
Alex-ID
agm072147517
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
298.46
ų
晶胞参数 a
4.9039
Å
晶胞参数 b
8.0905
Å
晶胞参数 c
8.8332
Å
α 角
64.50
°
β 角
74.73
°
γ 角
72.87
°

组成

元素组成(原子分数)
组成信息
化学式
Zr8Nb6H
Zr
8.00 · 53.3%
Nb
6.00 · 40.0%
H
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
0.0486
eV/atom
校正后总能量
-131.3140
eV
原始总能量
-131.3140
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
19.3896
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_99_spg148

分解产物

ZrNb17 Zr ZrH2

计算时间

2025-05-27 13:03:23

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: agm072147517).

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 agm072147517
data_agm072147517
_cell_length_a     4.90389
_cell_length_b     8.09047
_cell_length_c     8.83321
_cell_angle_alpha  64.49569
_cell_angle_beta   74.73083
_cell_angle_gamma  72.86630
_cell_volume       298.45730
_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
  Zr1 Zr 0.21474 0.82091 0.25516 1.00000
  Zr2 Zr 0.78526 0.17909 0.74484 1.00000
  Zr3 Zr 0.97878 0.18982 0.33152 1.00000
  Zr4 Zr 0.87158 0.69231 0.05661 1.00000
  Zr5 Zr 0.38292 0.89304 0.85923 1.00000
  Zr6 Zr 0.02122 0.81018 0.66848 1.00000
  Zr7 Zr 0.12842 0.30769 0.94339 1.00000
  Zr8 Zr 0.61708 0.10696 0.14077 1.00000
  Nb1 Nb 0.60739 0.82577 0.47725 1.00000
  Nb2 Nb 0.21757 0.49310 0.58488 1.00000
  Nb3 Nb 0.40152 0.46305 0.20438 1.00000
  Nb4 Nb 0.39261 0.17423 0.52275 1.00000
  Nb5 Nb 0.78243 0.50690 0.41512 1.00000
  Nb6 Nb 0.59848 0.53695 0.79562 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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