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GaPtO3

Alexandria ALEX

Alex-ID: agm002302793 · Space group: P-1 (#2)

Basic Information

Formula
GaPtO3
Alex-ID
agm002302793
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.91
ų
Cell a
4.5106
Å
Cell b
5.4398
Å
Cell c
6.2911
Å
α angle
54.39
°
β angle
71.39
°
γ angle
69.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaPtO3
O
6.00 · 60.0%
Ga
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-1.3962
eV/atom
Corrected total energy
-61.9458
eV
Raw total energy
-57.7320
eV

Electronic Structure

Indirect band gap
0.5623
eV
Direct band gap
0.7777
eV
DOS at Fermi level
-0.1112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1017_spg2

Decomposition

Pt3O4 Ga2O3 PtO2

Computed at

2019-01-09 03:00:47

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: agm002302793).

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 agm002302793
data_agm002302793
_cell_length_a     4.51058
_cell_length_b     5.43984
_cell_length_c     6.29108
_cell_angle_alpha  54.39013
_cell_angle_beta   71.38503
_cell_angle_gamma  69.00195
_cell_volume       115.91367
_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
  O1 O 0.27615 0.52631 0.36567 1.00000
  O2 O 0.98947 0.24166 0.25754 1.00000
  O3 O 0.68757 0.96360 0.13741 1.00000
  O4 O 0.31243 0.03640 0.86259 1.00000
  O5 O 0.01053 0.75834 0.74246 1.00000
  O6 O 0.72385 0.47369 0.63433 1.00000
  Ga1 Ga 0.93039 0.82814 0.39722 1.00000
  Ga2 Ga 0.06961 0.17186 0.60278 1.00000
  Pt1 Pt 0.61894 0.64164 0.05685 1.00000
  Pt2 Pt 0.38106 0.35836 0.94315 1.00000
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