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Au2O3

Alexandria ALEX

Alex-ID: agm002170804 · Space group: C2/c (#15)

Basic Information

Formula
Au2O3
Alex-ID
agm002170804
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.97
ų
Cell a
7.5010
Å
Cell b
5.6657
Å
Cell c
6.5026
Å
α angle
57.79
°
β angle
54.78
°
γ angle
48.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au2O3
Au
4.00 · 40.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1210
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-46.1591
eV
Raw total energy
-41.9454
eV

Electronic Structure

Indirect band gap
0.6483
eV
Direct band gap
0.7221
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_290_spg15

Decomposition

Au2O3

Computed at

2018-06-07 23:56:53

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: agm002170804).

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 agm002170804
data_agm002170804
_cell_length_a     7.50103
_cell_length_b     5.66574
_cell_length_c     6.50257
_cell_angle_alpha  57.78890
_cell_angle_beta   54.77604
_cell_angle_gamma  48.55017
_cell_volume       163.96695
_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
  Au1 Au 0.32641 0.37241 0.96878 1.00000
  Au2 Au 0.16760 0.12759 0.53122 1.00000
  Au3 Au 0.67359 0.62759 0.03122 1.00000
  Au4 Au 0.83240 0.87241 0.46878 1.00000
  O1 O 0.31357 0.94503 0.23304 1.00000
  O2 O 0.99164 0.55497 0.26696 1.00000
  O3 O 0.62612 0.25000 0.25000 1.00000
  O4 O 0.68643 0.05497 0.76696 1.00000
  O5 O 0.00836 0.44503 0.73304 1.00000
  O6 O 0.37388 0.75000 0.75000 1.00000
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