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K9Au3O2

Alexandria ALEX

Alex-ID: agm005609047 · Space group: P-3m1 (#164)

Basic Information

Formula
K9Au3O2
Alex-ID
agm005609047
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
477.39
ų
Cell a
7.6519
Å
Cell b
7.6519
Å
Cell c
9.4148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9Au3O2
K
9.00 · 64.3%
Au
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.6855
eV/atom
Corrected total energy
-39.2653
eV
Raw total energy
-37.8607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0627
eV
DOS at Fermi level
4.9527
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

K4O K3AuO K5Au3

Computed at

2023-06-14 08:48:45.520235

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: agm005609047).

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 agm005609047
data_agm005609047
_cell_length_a     7.65188
_cell_length_b     7.65188
_cell_length_c     9.41477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       477.39365
_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 0.17710 0.82290 0.68215 1.00000
  K2 K 0.17710 0.35420 0.68215 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  K4 K 0.82290 0.64580 0.31785 1.00000
  K5 K 0.35420 0.17710 0.31785 1.00000
  K6 K 0.64580 0.82290 0.68215 1.00000
  K7 K 0.82290 0.17710 0.31785 1.00000
  K8 K 0.00000 0.50000 0.00000 1.00000
  K9 K 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.66667 0.33333 0.64989 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.33333 0.66667 0.35011 1.00000
  O1 O 0.66667 0.33333 0.16103 1.00000
  O2 O 0.33333 0.66667 0.83897 1.00000
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