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NbGaO4

Alexandria ALEX

Alex-ID: agm003211331 · Space group: C2/m (#12)

Basic Information

Formula
NbGaO4
Alex-ID
agm003211331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.06
ų
Cell a
6.6341
Å
Cell b
6.6341
Å
Cell c
6.7254
Å
α angle
72.83
°
β angle
72.83
°
γ angle
33.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbGaO4
Nb
2.00 · 16.7%
Ga
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7321
eV/atom
Corrected total energy
-98.6490
eV
Raw total energy
-93.0306
eV

Electronic Structure

Indirect band gap
3.4382
eV
Direct band gap
3.5926
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

NbGaO4

Computed at

2021-12-04 10:14:55.873177

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: agm003211331).

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 agm003211331
data_agm003211331
_cell_length_a     6.63413
_cell_length_b     6.63413
_cell_length_c     6.72540
_cell_angle_alpha  72.82934
_cell_angle_beta   72.82934
_cell_angle_gamma  33.65957
_cell_volume       156.05969
_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 0.10330 0.10330 0.76710 1.00000
  Nb2 Nb 0.89670 0.89670 0.23290 1.00000
  Ga1 Ga 0.19705 0.19705 0.18403 1.00000
  Ga2 Ga 0.80295 0.80295 0.81597 1.00000
  O1 O 0.86339 0.86339 0.51677 1.00000
  O2 O 0.13661 0.13661 0.48323 1.00000
  O3 O 0.94579 0.94579 0.86504 1.00000
  O4 O 0.05421 0.05421 0.13496 1.00000
  O5 O 0.25830 0.25830 0.85502 1.00000
  O6 O 0.74170 0.74170 0.14498 1.00000
  O7 O 0.36103 0.36103 0.20429 1.00000
  O8 O 0.63897 0.63897 0.79571 1.00000
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