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KAuO2

Alexandria ALEX

Alex-ID: agm074485151 · Space group: C2 (#5)

Basic Information

Formula
KAuO2
Alex-ID
agm074485151
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
245.81
ų
Cell a
4.4287
Å
Cell b
6.4350
Å
Cell c
9.1920
Å
α angle
89.30
°
β angle
87.96
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAuO2
K
3.00 · 25.0%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.1298
eV/atom
Corrected total energy
-56.4455
eV
Raw total energy
-52.2317
eV

Electronic Structure

Indirect band gap
1.3715
eV
Direct band gap
1.4544
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12404_spg12

Decomposition

KAuO2

Computed at

2025-01-15 14:53:38

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: agm074485151).

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 agm074485151
data_agm074485151
_cell_length_a     4.42874
_cell_length_b     6.43503
_cell_length_c     9.19203
_cell_angle_alpha  89.30418
_cell_angle_beta   87.96496
_cell_angle_gamma  69.87016
_cell_volume       245.80719
_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
  K1 K 0.28648 0.46221 0.56469 1.00000
  K2 K 0.67727 0.64547 0.88246 1.00000
  K3 K 0.25124 0.46219 0.19995 1.00000
  Au1 Au 0.97248 0.04131 0.21616 1.00000
  Au2 Au 0.98603 0.04129 0.54869 1.00000
  Au3 Au 0.97078 0.05875 0.88241 1.00000
  O1 O 0.08977 0.81876 0.38243 1.00000
  O2 O 0.87389 0.27481 0.71110 1.00000
  O3 O 0.07489 0.82805 0.04351 1.00000
  O4 O 0.86824 0.26430 0.38243 1.00000
  O5 O 0.09662 0.82801 0.72131 1.00000
  O6 O 0.85231 0.27484 0.05374 1.00000
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