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NbHO3

Alexandria ALEX

Alex-ID: agm005289486 · 空间群: P1 (#1)

基础信息

化学式
NbHO3
Alex-ID
agm005289486
元素数
3
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
245.97
ų
晶胞参数 a
6.8566
Å
晶胞参数 b
6.6917
Å
晶胞参数 c
6.9101
Å
α 角
110.39
°
β 角
110.87
°
γ 角
106.39
°

组成

元素组成(原子分数)
组成信息
化学式
NbHO3
Nb
4.00 · 20.0%
H
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2938
eV/atom
形成能
-2.2542
eV/atom
校正后总能量
-157.8196
eV
原始总能量
-149.3921
eV

电子结构

间接带隙
2.2968
eV
直接带隙
2.4856
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_9669_spg1

分解产物

H2O Nb2O5

计算时间

2023-05-08 06:49:04.624897

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: agm005289486).

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 agm005289486
data_agm005289486
_cell_length_a     6.85660
_cell_length_b     6.69168
_cell_length_c     6.91008
_cell_angle_alpha  110.39177
_cell_angle_beta   110.87394
_cell_angle_gamma  106.39340
_cell_volume       245.97372
_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 0.83880 0.85295 0.41542 1.00000
  Nb2 Nb 0.89680 0.37062 0.95093 1.00000
  Nb3 Nb 0.38079 0.81836 0.90417 1.00000
  Nb4 Nb 0.42102 0.34726 0.42072 1.00000
  H1 H 0.62668 0.09411 0.86834 1.00000
  H2 H 0.21092 0.84527 0.20037 1.00000
  H3 H 0.21445 0.14502 0.94558 1.00000
  H4 H 0.10487 0.63943 0.45845 1.00000
  O1 O 0.95055 0.11212 0.71759 1.00000
  O2 O 0.10735 0.76775 0.58779 1.00000
  O3 O 0.16944 0.63551 0.96156 1.00000
  O4 O 0.30041 0.97557 0.37609 1.00000
  O5 O 0.69066 0.37184 0.63287 1.00000
  O6 O 0.10889 0.38061 0.21271 1.00000
  O7 O 0.33357 0.12768 0.06412 1.00000
  O8 O 0.66138 0.94649 0.20515 1.00000
  O9 O 0.59072 0.62113 0.39279 1.00000
  O10 O 0.41287 0.58629 0.69286 1.00000
  O11 O 0.15042 0.08646 0.40689 1.00000
  O12 O 0.82175 0.59139 0.12089 1.00000
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