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Ca(AgO2)2

Alexandria ALEX

Alex-ID: agm005254276 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ca(AgO2)2
Alex-ID
agm005254276
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
230.58
ų
Cell a
7.6145
Å
Cell b
7.6145
Å
Cell c
7.6145
Å
α angle
133.18
°
β angle
133.18
°
γ angle
68.37
°

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
0.1349
eV/atom
Formation energy
-1.2052
eV/atom
Corrected total energy
-71.9476
eV
Raw total energy
-66.3293
eV

Electronic Structure

Indirect band gap
0.7401
eV
Direct band gap
1.1110
eV
DOS at Fermi level
-0.2534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Ca(AgO2)2

Computed at

2023-05-06 18:28:22.212029

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: agm005254276).

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 agm005254276
data_agm005254276
_cell_length_a     7.61447
_cell_length_b     7.61447
_cell_length_c     7.61447
_cell_angle_alpha  133.18244
_cell_angle_beta   133.18244
_cell_angle_gamma  68.36777
_cell_volume       230.57977
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.37500 0.12500 0.25000 1.00000
  Ag2 Ag 0.87500 0.62500 0.75000 1.00000
  Ag3 Ag 0.87500 0.12500 0.75000 1.00000
  Ag4 Ag 0.87500 0.12500 0.25000 1.00000
  O1 O 0.62221 0.89718 0.27496 1.00000
  O2 O 0.10282 0.37779 0.72504 1.00000
  O3 O 0.65275 0.37779 0.27496 1.00000
  O4 O 0.12779 0.35282 0.22504 1.00000
  O5 O 0.12779 0.90275 0.77496 1.00000
  O6 O 0.64718 0.87221 0.77496 1.00000
  O7 O 0.62221 0.34725 0.72504 1.00000
  O8 O 0.09725 0.87221 0.22504 1.00000
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