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GaOsO3

Alexandria ALEX

Alex-ID: agm002302791 · Space group: P-1 (#2)

Basic Information

Formula
GaOsO3
Alex-ID
agm002302791
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.32
ų
Cell a
5.0551
Å
Cell b
5.1411
Å
Cell c
5.3622
Å
α angle
59.91
°
β angle
66.78
°
γ angle
68.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaOsO3
Os
2.00 · 20.0%
O
6.00 · 60.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3227
eV/atom
Formation energy
-1.4156
eV/atom
Corrected total energy
-72.4235
eV
Raw total energy
-68.2098
eV

Electronic Structure

Indirect band gap
0.1792
eV
Direct band gap
0.2773
eV
DOS at Fermi level
1.8997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_250_spg9

Decomposition

OsO2 Ga2O3 Os

Computed at

2019-01-09 03:51:09

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: agm002302791).

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 agm002302791
data_agm002302791
_cell_length_a     5.05513
_cell_length_b     5.14106
_cell_length_c     5.36223
_cell_angle_alpha  59.90649
_cell_angle_beta   66.77640
_cell_angle_gamma  68.59522
_cell_volume       108.32457
_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
  Os1 Os 0.64969 0.65460 0.01098 1.00000
  Os2 Os 0.35031 0.34540 0.98902 1.00000
  O1 O 0.23695 0.56660 0.27429 1.00000
  O2 O 0.93541 0.24959 0.24481 1.00000
  O3 O 0.59814 0.91510 0.21284 1.00000
  O4 O 0.40186 0.08490 0.78716 1.00000
  O5 O 0.06459 0.75041 0.75519 1.00000
  O6 O 0.76305 0.43340 0.72571 1.00000
  Ga1 Ga 0.88212 0.83900 0.39955 1.00000
  Ga2 Ga 0.11788 0.16100 0.60045 1.00000
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