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K(Ag3O2)2

Alexandria ALEX

Alex-ID: agm003661355 · Space group: I-42m (#121)

Basic Information

Formula
K(Ag3O2)2
Alex-ID
agm003661355
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
176.47
ų
Cell a
6.2531
Å
Cell b
6.2531
Å
Cell c
6.2531
Å
α angle
92.51
°
β angle
118.56
°
γ angle
118.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ag3O2)2
K
1.00 · 9.1%
Ag
6.00 · 54.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2309
eV/atom
Formation energy
-0.3101
eV/atom
Corrected total energy
-41.4540
eV
Raw total energy
-38.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4634
Total magnetisation
0.0122
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Ag2O KAgO2 Ag

Computed at

2022-04-08 12:19:25.251083

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: agm003661355).

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 agm003661355
data_agm003661355
_cell_length_a     6.25314
_cell_length_b     6.25314
_cell_length_c     6.25314
_cell_angle_alpha  92.51141
_cell_angle_beta   118.56078
_cell_angle_gamma  118.56078
_cell_volume       176.47125
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.85256 0.51350 1.00000
  Ag2 Ag 0.00000 0.51350 0.85256 1.00000
  Ag3 Ag 0.66094 0.14744 0.14744 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.33906 0.48650 0.48650 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.19546 0.62578 1.00000
  O2 O 0.56968 0.37422 0.37422 1.00000
  O3 O 0.00000 0.62578 0.19546 1.00000
  O4 O 0.43032 0.80454 0.80454 1.00000
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