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Nb2HO5

Alexandria ALEX

Alex-ID: agm005950558 · Space group: C2/m (#12)

Basic Information

Formula
Nb2HO5
Alex-ID
agm005950558
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.36
ų
Cell a
3.9047
Å
Cell b
5.8163
Å
Cell c
9.9784
Å
α angle
91.70
°
β angle
90.00
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2HO5
Nb
4.00 · 25.0%
H
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-2.6520
eV/atom
Corrected total energy
-138.7728
eV
Raw total energy
-131.7499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.5937
Total magnetisation
0.6586
μB

Additional Information

Prototype ID

AB2C5_870_spg63

Decomposition

Nb12O29 H2O NbH2

Computed at

2023-07-10 13:01:18.096359

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: agm005950558).

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 agm005950558
data_agm005950558
_cell_length_a     3.90471
_cell_length_b     5.81626
_cell_length_c     9.97839
_cell_angle_alpha  91.70038
_cell_angle_beta   90.00000
_cell_angle_gamma  109.61343
_cell_volume       213.36281
_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 0.85267 0.70534 0.42947 1.00000
  Nb2 Nb 0.86784 0.73568 0.05566 1.00000
  Nb3 Nb 0.14733 0.29466 0.57054 1.00000
  Nb4 Nb 0.13216 0.26432 0.94434 1.00000
  H1 H 0.95007 0.90013 0.71482 1.00000
  H2 H 0.04993 0.09986 0.28518 1.00000
  O1 O 0.96480 0.92960 0.87767 1.00000
  O2 O 0.96837 0.93674 0.61540 1.00000
  O3 O 0.31342 0.62683 0.46143 1.00000
  O4 O 0.32201 0.64402 0.03402 1.00000
  O5 O 0.81583 0.63166 0.24513 1.00000
  O6 O 0.18417 0.36834 0.75487 1.00000
  O7 O 0.68658 0.37316 0.53857 1.00000
  O8 O 0.67799 0.35599 0.96598 1.00000
  O9 O 0.03520 0.07040 0.12233 1.00000
  O10 O 0.03163 0.06326 0.38461 1.00000
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