导航

HEAS Data Platform · 材料科学计算数据库

Nb4H8O

Alexandria ALEX

Alex-ID: agm098409641 · 空间群: P1 (#1)

基础信息

化学式
Nb4H8O
Alex-ID
agm098409641
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
103.67
ų
晶胞参数 a
3.1740
Å
晶胞参数 b
5.9670
Å
晶胞参数 c
5.7677
Å
α 角
108.37
°
β 角
89.56
°
γ 角
90.13
°

组成

元素组成(原子分数)
组成信息
化学式
Nb4H8O
Nb
4.00 · 30.8%
H
8.00 · 61.5%
O
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1240
eV/atom
形成能
-0.4879
eV/atom
校正后总能量
-77.4983
eV
原始总能量
-76.7960
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0951
eV
费米能级态密度
3.6523
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_782_spg1

分解产物

Nb12O29 H2O NbH2

计算时间

2025-04-28 18:37:27

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: agm098409641).

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 agm098409641
data_agm098409641
_cell_length_a     3.17400
_cell_length_b     5.96702
_cell_length_c     5.76774
_cell_angle_alpha  108.37256
_cell_angle_beta   89.56014
_cell_angle_gamma  90.12664
_cell_volume       103.66588
_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 0.73678 0.06421 0.98032 1.00000
  Nb2 Nb 0.21237 0.51105 0.97566 1.00000
  Nb3 Nb 0.71812 0.54521 0.49076 1.00000
  Nb4 Nb 0.20625 0.05576 0.52011 1.00000
  H1 H 0.84938 0.25643 0.78775 1.00000
  H2 H 0.71986 0.62793 0.84016 1.00000
  H3 H 0.22019 0.68585 0.40305 1.00000
  H4 H 0.71645 0.19022 0.38264 1.00000
  H5 H 0.70923 0.89723 0.61634 1.00000
  H6 H 0.22896 0.41013 0.60881 1.00000
  H7 H 0.23905 0.26352 0.10004 1.00000
  H8 H 0.71821 0.60016 0.18062 1.00000
  O1 O 0.22515 0.89231 0.11372 1.00000
获取直接链接