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NbHO3

Alexandria ALEX

Alex-ID: agm005282590 · Space group: P1 (#1)

Basic Information

Formula
NbHO3
Alex-ID
agm005282590
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.02
ų
Cell a
6.6686
Å
Cell b
7.0760
Å
Cell c
6.2157
Å
α angle
102.08
°
β angle
98.78
°
γ angle
120.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHO3
Nb
4.00 · 20.0%
H
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5630
eV/atom
Formation energy
-1.9849
eV/atom
Corrected total energy
-152.4348
eV
Raw total energy
-144.0074
eV

Electronic Structure

Indirect band gap
2.2137
eV
Direct band gap
2.2256
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9668_spg1

Decomposition

H2O Nb2O5

Computed at

2023-05-08 05:46:27.752692

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: agm005282590).

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 agm005282590
data_agm005282590
_cell_length_a     6.66860
_cell_length_b     7.07604
_cell_length_c     6.21566
_cell_angle_alpha  102.08038
_cell_angle_beta   98.78044
_cell_angle_gamma  120.21192
_cell_volume       236.01822
_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 0.22479 0.63388 0.56629 1.00000
  Nb2 Nb 0.03476 0.50687 0.97481 1.00000
  Nb3 Nb 0.56311 0.39454 0.56199 1.00000
  Nb4 Nb 0.88951 0.93202 0.50296 1.00000
  H1 H 0.38124 0.90130 0.51170 1.00000
  H2 H 0.48511 0.18897 0.29772 1.00000
  H3 H 0.58505 0.39078 0.99909 1.00000
  H4 H 0.90709 0.07260 0.93714 1.00000
  O1 O 0.98595 0.69926 0.31389 1.00000
  O2 O 0.17296 0.87727 0.76866 1.00000
  O3 O 0.23551 0.20422 0.53688 1.00000
  O4 O 0.57422 0.68692 0.59782 1.00000
  O5 O 0.65129 0.35529 0.87648 1.00000
  O6 O 0.75685 0.98814 0.28423 1.00000
  O7 O 0.89043 0.42317 0.60206 1.00000
  O8 O 0.15039 0.45206 0.24571 1.00000
  O9 O 0.72870 0.58434 0.31204 1.00000
  O10 O 0.31469 0.60961 0.87885 1.00000
  O11 O 0.92129 0.14388 0.81585 1.00000
  O12 O 0.07475 0.80605 0.95111 1.00000
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