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CrGa2(AuO3)2

Alexandria ALEX

Alex-ID: agm033776086 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CrGa2(AuO3)2
Alex-ID
agm033776086
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.85
ų
Cell a
5.2394
Å
Cell b
5.2394
Å
Cell c
6.3360
Å
α angle
82.66
°
β angle
82.66
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrGa2(AuO3)2
Cr
1.00 · 9.1%
Ga
2.00 · 18.2%
Au
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.6214
eV/atom
Corrected total energy
-69.8209
eV
Raw total energy
-63.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
2.2929
Total magnetisation
2.6065
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CrAuO2 Au2O3 Ga2O3 Au

Computed at

2024-10-01 13:22:57.482630

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: agm033776086).

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 agm033776086
data_agm033776086
_cell_length_a     5.23942
_cell_length_b     5.23942
_cell_length_c     6.33598
_cell_angle_alpha  82.66210
_cell_angle_beta   82.66210
_cell_angle_gamma  119.86371
_cell_volume       145.85330
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.34026 0.65974 0.00000 1.00000
  Ga2 Ga 0.65974 0.34026 0.00000 1.00000
  Au1 Au 0.83131 0.16869 0.50000 1.00000
  Au2 Au 0.16869 0.83131 0.50000 1.00000
  O1 O 0.62497 0.62497 0.15554 1.00000
  O2 O 0.93824 0.27921 0.16724 1.00000
  O3 O 0.37503 0.37503 0.84446 1.00000
  O4 O 0.27921 0.93824 0.16724 1.00000
  O5 O 0.06176 0.72079 0.83276 1.00000
  O6 O 0.72079 0.06176 0.83276 1.00000
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