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Nb4O9

Alexandria ALEX

Alex-ID: agm005285570 · Space group: P1 (#1)

Basic Information

Formula
Nb4O9
Alex-ID
agm005285570
Elements
2
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.79
ų
Cell a
5.0995
Å
Cell b
5.6505
Å
Cell c
6.9742
Å
α angle
105.64
°
β angle
108.41
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4O9
Nb
4.00 · 30.8%
O
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-2.8022
eV/atom
Corrected total energy
-121.3316
eV
Raw total energy
-115.0110
eV

Electronic Structure

Indirect band gap
0.2082
eV
Direct band gap
0.4943
eV
DOS at Fermi level
0.7825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9_19_spg1

Decomposition

Nb12O29 NbO2

Computed at

2023-05-06 14:35:24.416427

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: agm005285570).

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 agm005285570
data_agm005285570
_cell_length_a     5.09948
_cell_length_b     5.65046
_cell_length_c     6.97420
_cell_angle_alpha  105.63680
_cell_angle_beta   108.40549
_cell_angle_gamma  92.50755
_cell_volume       181.78569
_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 0.37657 0.26360 0.28215 1.00000
  Nb2 Nb 0.15666 0.18846 0.73162 1.00000
  Nb3 Nb 0.58179 0.71058 0.70465 1.00000
  Nb4 Nb 0.89544 0.76175 0.26969 1.00000
  O1 O 0.13446 0.12968 0.41077 1.00000
  O2 O 0.24676 0.64907 0.40139 1.00000
  O3 O 0.87278 0.88381 0.59855 1.00000
  O4 O 0.85902 0.71968 0.97365 1.00000
  O5 O 0.11796 0.25585 0.00299 1.00000
  O6 O 0.30562 0.52973 0.76261 1.00000
  O7 O 0.58159 0.00185 0.25064 1.00000
  O8 O 0.66223 0.48618 0.23786 1.00000
  O9 O 0.48312 0.04778 0.78411 1.00000
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