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NbHO3

Alexandria ALEX

Alex-ID: agm005757124 · Space group: Amm2 (#38)

Basic Information

Formula
NbHO3
Alex-ID
agm005757124
Elements
3
Sites
5
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
66.39
ų
Cell a
4.0142
Å
Cell b
4.1238
Å
Cell c
4.0123
Å
α angle
89.95
°
β angle
91.72
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHO3
Nb
1.00 · 20.0%
H
1.00 · 20.0%
O
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-2.4599
eV/atom
Corrected total energy
-40.4837
eV
Raw total energy
-38.3769
eV

Electronic Structure

Indirect band gap
2.0951
eV
Direct band gap
3.2574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6130_spg38

Decomposition

H2O Nb2O5

Computed at

2023-07-07 17:15:14.239182

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757124).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005757124
data_agm005757124
_cell_length_a     4.01422
_cell_length_b     4.12383
_cell_length_c     4.01235
_cell_angle_alpha  89.95425
_cell_angle_beta   91.72485
_cell_angle_gamma  90.01917
_cell_volume       66.39011
_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 0.68361 0.51277 0.52575 1.00000
  H1 H 0.42956 0.01224 0.78304 1.00000
  O1 O 0.59826 0.01274 0.61166 1.00000
  O2 O 0.63636 0.51273 0.07093 1.00000
  O3 O 0.13802 0.51300 0.57210 1.00000
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