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CoAgO4

Alexandria ALEX

Alex-ID: agm002173085 · Space group: C2/c (#15)

Basic Information

Formula
CoAgO4
Alex-ID
agm002173085
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
157.88
ų
Cell a
4.5243
Å
Cell b
4.9985
Å
Cell c
7.7256
Å
α angle
108.04
°
β angle
106.12
°
γ angle
92.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAgO4
Co
2.00 · 16.7%
O
8.00 · 66.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3613
eV/atom
Formation energy
-0.4740
eV/atom
Corrected total energy
-65.3042
eV
Raw total energy
-55.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
4.3866
Total magnetisation
2.6777
μB

Additional Information

Prototype ID

ABC4_3_spg88

Decomposition

Co3O4 CoAgO2 AgO5

Computed at

2018-06-15 12:02:32

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: agm002173085).

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 agm002173085
data_agm002173085
_cell_length_a     4.52426
_cell_length_b     4.99850
_cell_length_c     7.72555
_cell_angle_alpha  108.04230
_cell_angle_beta   106.12294
_cell_angle_gamma  92.70115
_cell_volume       157.88075
_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 0.00369 0.00371 0.00743 1.00000
  Co2 Co 0.24631 0.74629 0.49257 1.00000
  O1 O 0.31763 0.91607 0.14683 1.00000
  O2 O 0.42082 0.51928 0.35321 1.00000
  O3 O 0.49690 0.04135 0.60643 1.00000
  O4 O 0.14044 0.18490 0.89359 1.00000
  O5 O 0.75310 0.70865 0.89357 1.00000
  O6 O 0.10956 0.56510 0.60641 1.00000
  O7 O 0.93237 0.83393 0.35317 1.00000
  O8 O 0.82918 0.23072 0.14679 1.00000
  Ag1 Ag 0.53885 0.53886 0.07772 1.00000
  Ag2 Ag 0.71115 0.21114 0.42228 1.00000
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