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K2CoAuO4

Alexandria ALEX

Alex-ID: agm004764643 · Space group: Fddd (#70)

Basic Information

Formula
K2CoAuO4
Alex-ID
agm004764643
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
380.52
ų
Cell a
5.8746
Å
Cell b
7.4198
Å
Cell c
9.9499
Å
α angle
83.29
°
β angle
72.83
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoAuO4
K
4.00 · 25.0%
Co
2.00 · 12.5%
Au
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-1.1860
eV/atom
Corrected total energy
-83.8528
eV
Raw total energy
-74.4865
eV

Electronic Structure

Indirect band gap
0.7534
eV
Direct band gap
0.7568
eV
DOS at Fermi level
-0.2362
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

KAuO2 KCoO2

Computed at

2022-07-18 20:41:32.494236

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: agm004764643).

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 agm004764643
data_agm004764643
_cell_length_a     5.87460
_cell_length_b     7.41983
_cell_length_c     9.94993
_cell_angle_alpha  83.28881
_cell_angle_beta   72.82997
_cell_angle_gamma  66.67963
_cell_volume       380.52194
_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 0.17593 0.00000 0.64815 1.00000
  K2 K 0.82407 0.00000 0.35185 1.00000
  K3 K 0.57407 0.50000 0.85185 1.00000
  K4 K 0.92593 0.50000 0.14815 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  O1 O 0.35845 0.80962 0.00271 1.00000
  O2 O 0.17078 0.19038 0.99729 1.00000
  O3 O 0.83193 0.80962 0.99729 1.00000
  O4 O 0.63884 0.19038 0.00271 1.00000
  O5 O 0.39155 0.69038 0.49729 1.00000
  O6 O 0.57922 0.30962 0.50271 1.00000
  O7 O 0.91807 0.69038 0.50271 1.00000
  O8 O 0.11116 0.30962 0.49729 1.00000
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