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GaIrO3

Alexandria ALEX

Alex-ID: agm002302789 · Space group: R-3 (#148)

Basic Information

Formula
GaIrO3
Alex-ID
agm002302789
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
108.39
ų
Cell a
5.2039
Å
Cell b
5.2040
Å
Cell c
5.5126
Å
α angle
61.83
°
β angle
61.83
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaIrO3
Ir
2.00 · 20.0%
O
6.00 · 60.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
-1.4293
eV/atom
Corrected total energy
-67.8232
eV
Raw total energy
-63.6094
eV

Electronic Structure

Indirect band gap
0.5861
eV
Direct band gap
0.9222
eV
DOS at Fermi level
-0.3467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_20_spg148

Decomposition

Ga2O3 IrO2 Ir

Computed at

2019-01-09 03:03:08

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: agm002302789).

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 agm002302789
data_agm002302789
_cell_length_a     5.20388
_cell_length_b     5.20404
_cell_length_c     5.51257
_cell_angle_alpha  61.83456
_cell_angle_beta   61.82912
_cell_angle_gamma  59.99317
_cell_volume       108.38513
_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
  Ir1 Ir 0.65459 0.65460 0.03621 1.00000
  Ir2 Ir 0.34541 0.34540 0.96379 1.00000
  O1 O 0.24634 0.54846 0.25888 1.00000
  O2 O 0.94627 0.24634 0.25896 1.00000
  O3 O 0.54847 0.94632 0.25891 1.00000
  O4 O 0.45153 0.05368 0.74109 1.00000
  O5 O 0.05373 0.75366 0.74104 1.00000
  O6 O 0.75366 0.45154 0.74112 1.00000
  Ga1 Ga 0.86039 0.86042 0.41883 1.00000
  Ga2 Ga 0.13961 0.13958 0.58117 1.00000
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