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HEAS Data Platform · Materials Science Database

Ga2NiO4

Alexandria ALEX

Alex-ID: agm005258233 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ga2NiO4
Alex-ID
agm005258233
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
148.74
ų
Cell a
5.9586
Å
Cell b
5.9586
Å
Cell c
5.9586
Å
α angle
59.75
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2NiO4
Ga
4.00 · 28.6%
Ni
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-1.8742
eV/atom
Corrected total energy
-89.5894
eV
Raw total energy
-79.6431
eV

Electronic Structure

Indirect band gap
1.3909
eV
Direct band gap
1.3909
eV
DOS at Fermi level
-0.0003
Total magnetisation
3.9894
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ga2NiO4

Computed at

2023-05-06 19:08:20.061986

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: agm005258233).

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 agm005258233
data_agm005258233
_cell_length_a     5.95858
_cell_length_b     5.95858
_cell_length_c     5.95858
_cell_angle_alpha  59.74813
_cell_angle_beta   59.74813
_cell_angle_gamma  59.74813
_cell_volume       148.73779
_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 0.11770 0.62698 0.62698 1.00000
  Ga2 Ga 0.62698 0.11770 0.62698 1.00000
  Ga3 Ga 0.24554 0.24554 0.24554 1.00000
  Ga4 Ga 0.62698 0.62698 0.11770 1.00000
  Ni1 Ni 0.00140 0.00140 0.00140 1.00000
  Ni2 Ni 0.62704 0.62704 0.62704 1.00000
  O1 O 0.37910 0.37910 0.85166 1.00000
  O2 O 0.37985 0.37985 0.37985 1.00000
  O3 O 0.40627 0.87185 0.87185 1.00000
  O4 O 0.86471 0.86471 0.86471 1.00000
  O5 O 0.87185 0.40627 0.87185 1.00000
  O6 O 0.87185 0.87185 0.40627 1.00000
  O7 O 0.37910 0.85166 0.37910 1.00000
  O8 O 0.85166 0.37910 0.37910 1.00000
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