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Mg(AgO2)2

Alexandria ALEX

Alex-ID: agm005228566 · Space group: I4_1/a (#88)

Basic Information

Formula
Mg(AgO2)2
Alex-ID
agm005228566
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
167.60
ų
Cell a
6.5240
Å
Cell b
6.5240
Å
Cell c
6.5240
Å
α angle
127.97
°
β angle
127.97
°
γ angle
76.68
°

Composition

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

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-1.0976
eV/atom
Corrected total energy
-69.6266
eV
Raw total energy
-64.0083
eV

Electronic Structure

Indirect band gap
0.9218
eV
Direct band gap
0.9906
eV
DOS at Fermi level
-0.1281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_64_spg88

Decomposition

AgO AgO5 MgO

Computed at

2023-05-06 19:13:48.586272

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: agm005228566).

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 agm005228566
data_agm005228566
_cell_length_a     6.52395
_cell_length_b     6.52395
_cell_length_c     6.52395
_cell_angle_alpha  127.96868
_cell_angle_beta   127.96868
_cell_angle_gamma  76.67577
_cell_volume       167.60311
_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
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.37500 0.62500 0.75000 1.00000
  Ag2 Ag 0.87500 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.62500 0.25000 1.00000
  Ag4 Ag 0.37500 0.12500 0.75000 1.00000
  O1 O 0.61169 0.61589 0.63834 1.00000
  O2 O 0.38411 0.02246 0.99580 1.00000
  O3 O 0.02666 0.38831 0.00420 1.00000
  O4 O 0.77246 0.27666 0.13834 1.00000
  O5 O 0.72334 0.86169 0.49580 1.00000
  O6 O 0.36589 0.22754 0.50420 1.00000
  O7 O 0.97754 0.97334 0.36166 1.00000
  O8 O 0.13831 0.63411 0.86166 1.00000
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