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Ga3NO3

Alexandria ALEX

Alex-ID: agm005265575 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ga3NO3
Alex-ID
agm005265575
Elements
3
Sites
28
Space group
Pm (#6)
Crystal system
monoclinic
Volume
373.06
ų
Cell a
6.4093
Å
Cell b
8.1153
Å
Cell c
8.2319
Å
α angle
60.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3NO3
Ga
12.00 · 42.9%
N
4.00 · 14.3%
O
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.7683
eV/atom
Corrected total energy
-177.1735
eV
Raw total energy
-168.7460
eV

Electronic Structure

Indirect band gap
0.9181
eV
Direct band gap
0.9426
eV
DOS at Fermi level
-0.0788
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C3_47_spg6

Decomposition

Ga2O3 GaN

Computed at

2023-05-11 19:32:01.982961

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: agm005265575).

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 agm005265575
data_agm005265575
_cell_length_a     6.40930
_cell_length_b     8.11526
_cell_length_c     8.23186
_cell_angle_alpha  60.61066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.06196
_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
  Ga1 Ga 0.00000 0.40290 0.83568 1.00000
  Ga2 Ga 0.50000 0.40672 0.82535 1.00000
  Ga3 Ga 0.00000 0.82672 0.77473 1.00000
  Ga4 Ga 0.50000 0.83443 0.77834 1.00000
  Ga5 Ga 0.00000 0.76820 0.40360 1.00000
  Ga6 Ga 0.50000 0.75616 0.41168 1.00000
  Ga7 Ga 0.25743 0.24170 0.59102 1.00000
  Ga8 Ga 0.74257 0.24170 0.59102 1.00000
  Ga9 Ga 0.24268 0.16471 0.23772 1.00000
  Ga10 Ga 0.75732 0.16471 0.23772 1.00000
  Ga11 Ga 0.74993 0.60272 0.15863 1.00000
  Ga12 Ga 0.25007 0.60272 0.15863 1.00000
  N1 N 0.50000 0.29784 0.67448 1.00000
  N2 N 0.00000 0.02782 0.28514 1.00000
  N3 N 0.00000 0.67536 0.03056 1.00000
  N4 N 0.50000 0.68329 0.03271 1.00000
  O1 O 0.25168 0.33785 0.97115 1.00000
  O2 O 0.74832 0.33785 0.97115 1.00000
  O3 O 0.50000 0.67417 0.66794 1.00000
  O4 O 0.00000 0.66211 0.66795 1.00000
  O5 O 0.24724 0.97481 0.67716 1.00000
  O6 O 0.75276 0.97481 0.67716 1.00000
  O7 O 0.74950 0.67609 0.35472 1.00000
  O8 O 0.25050 0.67609 0.35472 1.00000
  O9 O 0.00000 0.29351 0.67573 1.00000
  O10 O 0.50000 0.02826 0.29100 1.00000
  O11 O 0.74912 0.33328 0.33226 1.00000
  O12 O 0.25088 0.33328 0.33226 1.00000
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