Mg(AgO2)2

Alexandria ALEX

Alex-ID: agm005226062 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Mg(AgO2)2

Alex-ID

agm005226062

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

399.54

Å³

Cell a

5.6542

Cell b

6.6683

Cell c

11.8128

α angle

63.77

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(AgO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1919

eV/atom

Formation energy

-1.0029

eV/atom

Corrected total energy

-136.6000

Raw total energy

-125.3633

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0108

DOS at Fermi level

12.2420

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2502_spg13

Decomposition

AgO AgO5 MgO

Computed at

2023-05-12 02:13:43.466371

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: agm005226062).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005226062
data_agm005226062
_cell_length_a     5.65420
_cell_length_b     6.66826
_cell_length_c     11.81280
_cell_angle_alpha  63.77418
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.53750
_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 0.12764 0.00000 0.25000 1.00000
  Mg2 Mg 0.87236 0.00000 0.75000 1.00000
  Mg3 Mg 0.41121 0.50000 0.75000 1.00000
  Mg4 Mg 0.58879 0.50000 0.25000 1.00000
  Ag1 Ag 0.46402 0.74355 0.95928 1.00000
  Ag2 Ag 0.46402 0.25645 0.54072 1.00000
  Ag3 Ag 0.53598 0.25645 0.04072 1.00000
  Ag4 Ag 0.53598 0.74355 0.45928 1.00000
  Ag5 Ag 0.00000 0.50000 0.00000 1.00000
  Ag6 Ag 0.00000 0.50000 0.50000 1.00000
  Ag7 Ag 0.00000 0.00000 0.00000 1.00000
  Ag8 Ag 0.00000 0.00000 0.50000 1.00000
  O1 O 0.10349 0.82427 0.88938 1.00000
  O2 O 0.10349 0.17573 0.61062 1.00000
  O3 O 0.89651 0.17573 0.11062 1.00000
  O4 O 0.89651 0.82427 0.38938 1.00000
  O5 O 0.76034 0.62418 0.08583 1.00000
  O6 O 0.76034 0.37582 0.41417 1.00000
  O7 O 0.23966 0.37582 0.91417 1.00000
  O8 O 0.23966 0.62418 0.58583 1.00000
  O9 O 0.34903 0.27261 0.24085 1.00000
  O10 O 0.34903 0.72739 0.25915 1.00000
  O11 O 0.67595 0.09060 0.86912 1.00000
  O12 O 0.67595 0.90940 0.63088 1.00000
  O13 O 0.65097 0.72739 0.75915 1.00000
  O14 O 0.65097 0.27261 0.74085 1.00000
  O15 O 0.32405 0.90940 0.13088 1.00000
  O16 O 0.32405 0.09060 0.36912 1.00000

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