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AuO

Alexandria ALEX

Alex-ID: agm002115686 · Space group: C2 (#5)

Basic Information

Formula
AuO
Alex-ID
agm002115686
Elements
2
Sites
2
Space group
C2 (#5)
Crystal system
monoclinic
Volume
33.45
ų
Cell a
2.9376
Å
Cell b
3.4733
Å
Cell c
3.8021
Å
α angle
80.23
°
β angle
68.12
°
γ angle
68.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuO
Au
1.00 · 50.0%
O
1.00 · 50.0%

Energy & Stability

Energy above hull
0.4107
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-8.1660
eV
Raw total energy
-7.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5803
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_628_spg42

Decomposition

Au2O3 Au

Computed at

2023-03-26 14:06:11.400428

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: agm002115686).

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 agm002115686
data_agm002115686
_cell_length_a     2.93764
_cell_length_b     3.47329
_cell_length_c     3.80215
_cell_angle_alpha  80.22750
_cell_angle_beta   68.11687
_cell_angle_gamma  68.39207
_cell_volume       33.44558
_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 0.75083 0.70842 0.86428 1.00000
  O1 O 0.45563 0.70853 0.43342 1.00000
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