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Ca(AgO2)2

Alexandria ALEX

Alex-ID: agm005275571 · Space group: R3m (#160)

Basic Information

Formula
Ca(AgO2)2
Alex-ID
agm005275571
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
205.67
ų
Cell a
6.6015
Å
Cell b
6.6015
Å
Cell c
6.6015
Å
α angle
60.49
°
β angle
60.49
°
γ angle
60.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AgO2)2
Ca
2.00 · 14.3%
Ag
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-1.1365
eV/atom
Corrected total energy
-70.9854
eV
Raw total energy
-65.3671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1025
eV
DOS at Fermi level
4.5317
Total magnetisation
2.1668
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ca(AgO2)2

Computed at

2023-05-06 18:23:11.239227

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: agm005275571).

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 agm005275571
data_agm005275571
_cell_length_a     6.60147
_cell_length_b     6.60147
_cell_length_c     6.60147
_cell_angle_alpha  60.48710
_cell_angle_beta   60.48710
_cell_angle_gamma  60.48710
_cell_volume       205.66561
_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
  Ca1 Ca 0.02087 0.02087 0.02087 1.00000
  Ca2 Ca 0.62315 0.62315 0.62315 1.00000
  Ag1 Ag 0.24068 0.24068 0.24068 1.00000
  Ag2 Ag 0.62591 0.12256 0.62591 1.00000
  Ag3 Ag 0.12256 0.62591 0.62591 1.00000
  Ag4 Ag 0.62591 0.62591 0.12256 1.00000
  O1 O 0.37217 0.37217 0.81919 1.00000
  O2 O 0.81919 0.37217 0.37217 1.00000
  O3 O 0.37217 0.81919 0.37217 1.00000
  O4 O 0.37211 0.37211 0.37211 1.00000
  O5 O 0.88044 0.88044 0.88044 1.00000
  O6 O 0.86936 0.43610 0.86936 1.00000
  O7 O 0.43610 0.86936 0.86936 1.00000
  O8 O 0.86936 0.86936 0.43610 1.00000
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