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K2AuO2

Alexandria ALEX

Alex-ID: agm002115181 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2AuO2
Alex-ID
agm002115181
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.90
ų
Cell a
11.4435
Å
Cell b
3.4433
Å
Cell c
10.5522
Å
α angle
90.00
°
β angle
105.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AuO2
K
8.00 · 40.0%
Au
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
-1.0826
eV/atom
Corrected total energy
-83.2441
eV
Raw total energy
-77.6258
eV

Electronic Structure

Indirect band gap
0.1166
eV
Direct band gap
0.2614
eV
DOS at Fermi level
4.4902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_902_spg12

Decomposition

K3AuO3 KAuO

Computed at

2021-11-15 04:44:00

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: agm002115181).

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 agm002115181
data_agm002115181
_cell_length_a     11.44346
_cell_length_b     3.44326
_cell_length_c     10.55216
_cell_angle_alpha  90.00000
_cell_angle_beta   105.88808
_cell_angle_gamma  90.00000
_cell_volume       399.90124
_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 0.21851 0.00000 0.50971 1.00000
  K2 K 0.78149 0.00000 0.49029 1.00000
  K3 K 0.21851 0.50000 0.00971 1.00000
  K4 K 0.78149 0.50000 0.99029 1.00000
  K5 K 0.60098 0.00000 0.16884 1.00000
  K6 K 0.39902 0.00000 0.83116 1.00000
  K7 K 0.60098 0.50000 0.66884 1.00000
  K8 K 0.39902 0.50000 0.33116 1.00000
  Au1 Au 0.92135 0.00000 0.26764 1.00000
  Au2 Au 0.07865 0.00000 0.73236 1.00000
  Au3 Au 0.92135 0.50000 0.76764 1.00000
  Au4 Au 0.07865 0.50000 0.23236 1.00000
  O1 O 0.80661 0.00000 0.79031 1.00000
  O2 O 0.19339 0.00000 0.20969 1.00000
  O3 O 0.80661 0.50000 0.29031 1.00000
  O4 O 0.19339 0.50000 0.70969 1.00000
  O5 O 0.44573 0.00000 0.52788 1.00000
  O6 O 0.55427 0.00000 0.47212 1.00000
  O7 O 0.44573 0.50000 0.02788 1.00000
  O8 O 0.55427 0.50000 0.97212 1.00000
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