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CoAgO3

Alexandria ALEX

Alex-ID: agm003205652 · Space group: P-1 (#2)

Basic Information

Formula
CoAgO3
Alex-ID
agm003205652
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.30
ų
Cell a
6.2148
Å
Cell b
6.0293
Å
Cell c
5.5817
Å
α angle
51.70
°
β angle
51.37
°
γ angle
47.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAgO3
Co
2.00 · 20.0%
Ag
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.7701
eV/atom
Corrected total energy
-57.3999
eV
Raw total energy
-49.4382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.6363
Total magnetisation
2.8425
μB

Additional Information

Prototype ID

ABC3_1691_spg148

Decomposition

Co3O4 CoAgO2 AgO5

Computed at

2021-12-03 22:52:12.370708

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: agm003205652).

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 agm003205652
data_agm003205652
_cell_length_a     6.21477
_cell_length_b     6.02933
_cell_length_c     5.58169
_cell_angle_alpha  51.69599
_cell_angle_beta   51.37155
_cell_angle_gamma  47.62723
_cell_volume       113.29842
_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 0.16094 0.15499 0.16588 1.00000
  Co2 Co 0.83906 0.84501 0.83412 1.00000
  Ag1 Ag 0.34604 0.37607 0.33709 1.00000
  Ag2 Ag 0.65396 0.62393 0.66291 1.00000
  O1 O 0.08078 0.81464 0.40958 1.00000
  O2 O 0.53658 0.95888 0.22164 1.00000
  O3 O 0.17306 0.54451 0.97879 1.00000
  O4 O 0.82693 0.45549 0.02122 1.00000
  O5 O 0.46342 0.04112 0.77836 1.00000
  O6 O 0.91922 0.18536 0.59042 1.00000
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