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KAuO2

Alexandria ALEX

Alex-ID: agm003263166 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KAuO2
Alex-ID
agm003263166
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
164.85
ų
Cell a
6.4304
Å
Cell b
6.4304
Å
Cell c
6.1039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAuO2
K
2.00 · 25.0%
Au
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1468
eV/atom
Corrected total energy
-37.7662
eV
Raw total energy
-34.9570
eV

Electronic Structure

Indirect band gap
1.3532
eV
Direct band gap
1.7350
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_74_spg63

Decomposition

KAuO2

Computed at

2021-12-03 09:09:16.419864

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: agm003263166).

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 agm003263166
data_agm003263166
_cell_length_a     6.43035
_cell_length_b     6.43035
_cell_length_c     6.10388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.22016
_cell_volume       164.85078
_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 0.70361 0.29639 0.25000 1.00000
  K2 K 0.29639 0.70361 0.75000 1.00000
  Au1 Au 0.00275 0.99725 0.75000 1.00000
  Au2 Au 0.99725 0.00275 0.25000 1.00000
  O1 O 0.11231 0.88769 0.49474 1.00000
  O2 O 0.88769 0.11231 0.50526 1.00000
  O3 O 0.88769 0.11231 0.99474 1.00000
  O4 O 0.11231 0.88769 0.00526 1.00000
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