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Co(Ag3O4)2

Alexandria ALEX

Alex-ID: agm072142616 · Space group: R-3 (#148)

Basic Information

Formula
Co(Ag3O4)2
Alex-ID
agm072142616
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
200.81
ų
Cell a
5.8625
Å
Cell b
5.8625
Å
Cell c
5.8625
Å
α angle
87.26
°
β angle
87.26
°
γ angle
87.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(Ag3O4)2
Co
1.00 · 6.7%
Ag
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.5100
eV/atom
Corrected total energy
-71.5463
eV
Raw total energy
-64.0540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5959
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

AgO CoAgO2 AgO5

Computed at

2024-10-07 00:19:35.729474

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: agm072142616).

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 agm072142616
data_agm072142616
_cell_length_a     5.86249
_cell_length_b     5.86249
_cell_length_c     5.86249
_cell_angle_alpha  87.25600
_cell_angle_beta   87.25600
_cell_angle_gamma  87.25600
_cell_volume       200.81488
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.96307 0.75476 0.47218 1.00000
  Ag2 Ag 0.75476 0.47218 0.96307 1.00000
  Ag3 Ag 0.47218 0.96307 0.75476 1.00000
  Ag4 Ag 0.03693 0.24524 0.52782 1.00000
  Ag5 Ag 0.24524 0.52782 0.03693 1.00000
  Ag6 Ag 0.52782 0.03693 0.24524 1.00000
  O1 O 0.67155 0.67155 0.67155 1.00000
  O2 O 0.32845 0.32845 0.32845 1.00000
  O3 O 0.14651 0.78984 0.78068 1.00000
  O4 O 0.78984 0.78068 0.14651 1.00000
  O5 O 0.78068 0.14651 0.78984 1.00000
  O6 O 0.85349 0.21016 0.21932 1.00000
  O7 O 0.21016 0.21932 0.85349 1.00000
  O8 O 0.21932 0.85349 0.21016 1.00000
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