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Nb3H7O3

Alexandria ALEX

Alex-ID: agm073029017 · 空间群: R3m (#160)

基础信息

化学式
Nb3H7O3
Alex-ID
agm073029017
元素数
3
位点数
13
空间群
R3m (#160)
晶系
trigonal
体积
107.89
ų
晶胞参数 a
4.7642
Å
晶胞参数 b
4.7642
Å
晶胞参数 c
4.7642
Å
α 角
87.71
°
β 角
87.71
°
γ 角
87.71
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3H7O3
Nb
3.00 · 23.1%
H
7.00 · 53.8%
O
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.3553
eV/atom
形成能
-0.7973
eV/atom
校正后总能量
-78.1272
eV
原始总能量
-76.0203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0465
eV
费米能级态密度
1.8035
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C7_12_spg160

分解产物

Nb12O29 H2O NbH2

计算时间

2024-10-28 23:57:53

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: agm073029017).

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 agm073029017
data_agm073029017
_cell_length_a     4.76422
_cell_length_b     4.76422
_cell_length_c     4.76422
_cell_angle_alpha  87.71402
_cell_angle_beta   87.71402
_cell_angle_gamma  87.71402
_cell_volume       107.88578
_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 0.45939 0.98979 0.45939 1.00000
  Nb2 Nb 0.98979 0.45939 0.45939 1.00000
  Nb3 Nb 0.45939 0.45939 0.98979 1.00000
  H1 H 0.71285 0.27606 0.71285 1.00000
  H2 H 0.27606 0.71285 0.71285 1.00000
  H3 H 0.71285 0.71285 0.27606 1.00000
  H4 H 0.33008 0.64577 0.33008 1.00000
  H5 H 0.64577 0.33008 0.33008 1.00000
  H6 H 0.33008 0.33008 0.64577 1.00000
  H7 H 0.70409 0.70409 0.70409 1.00000
  O1 O 0.03819 0.03819 0.45953 1.00000
  O2 O 0.03819 0.45953 0.03819 1.00000
  O3 O 0.45953 0.03819 0.03819 1.00000
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