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GaRh2(AuO2)3

Alexandria ALEX

Alex-ID: agm016559506 · Space group: C2/m (#12)

Basic Information

Formula
GaRh2(AuO2)3
Alex-ID
agm016559506
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.57
ų
Cell a
5.3940
Å
Cell b
5.3940
Å
Cell c
6.4681
Å
α angle
82.02
°
β angle
97.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaRh2(AuO2)3
Ga
1.00 · 8.3%
Rh
2.00 · 16.7%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-1.0648
eV/atom
Corrected total energy
-70.0911
eV
Raw total energy
-65.8774
eV

Electronic Structure

Indirect band gap
0.6542
eV
Direct band gap
0.9233
eV
DOS at Fermi level
-0.1777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

RhO2 Au2O3 Ga2O3 Au

Computed at

2025-01-06 15:37:24

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: agm016559506).

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 agm016559506
data_agm016559506
_cell_length_a     5.39401
_cell_length_b     5.39401
_cell_length_c     6.46814
_cell_angle_alpha  82.01714
_cell_angle_beta   97.98287
_cell_angle_gamma  59.99930
_cell_volume       156.56535
_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 0.00000 0.00000 1.00000
  Rh1 Rh 0.66664 0.66664 0.00000 1.00000
  Rh2 Rh 0.33336 0.33336 0.00000 1.00000
  Au1 Au 0.83336 0.83336 0.50000 1.00000
  Au2 Au 0.16664 0.16664 0.50000 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  O1 O 0.94631 0.72423 0.83918 1.00000
  O2 O 0.38264 0.61736 0.16080 1.00000
  O3 O 0.05369 0.27577 0.16082 1.00000
  O4 O 0.27577 0.05369 0.83918 1.00000
  O5 O 0.61736 0.38264 0.83920 1.00000
  O6 O 0.72423 0.94631 0.16082 1.00000
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