Zn(AgO2)2

Alexandria ALEX

Alex-ID: agm005258674 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

Zn(AgO2)2

Alex-ID

agm005258674

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

409.44

Å³

Cell a

5.7392

Cell b

6.4913

Cell c

11.7255

α angle

110.40

β angle

90.06

γ angle

89.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn(AgO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.1831

eV/atom

Formation energy

-0.6471

eV/atom

Corrected total energy

-125.3722

Raw total energy

-114.1356

Electronic Structure

Indirect band gap

0.1020

Direct band gap

0.3110

DOS at Fermi level

2.1069

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_2531_spg13

Decomposition

AgO AgO5 ZnO

Computed at

2023-05-12 02:27:02.375418

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: agm005258674).

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 agm005258674
data_agm005258674
_cell_length_a     5.73921
_cell_length_b     6.49133
_cell_length_c     11.72547
_cell_angle_alpha  110.39814
_cell_angle_beta   90.06143
_cell_angle_gamma  89.98441
_cell_volume       409.44090
_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
  Zn1 Zn 0.65564 0.74931 0.24994 1.00000
  Zn2 Zn 0.34436 0.25069 0.75006 1.00000
  Zn3 Zn 0.59711 0.75045 0.74997 1.00000
  Zn4 Zn 0.40289 0.24955 0.25003 1.00000
  Ag1 Ag 0.54905 0.26751 0.51572 1.00000
  Ag2 Ag 0.54938 0.23250 0.98429 1.00000
  Ag3 Ag 0.45095 0.73249 0.48428 1.00000
  Ag4 Ag 0.45062 0.76750 0.01571 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.00000 0.00000 0.50000 1.00000
  Ag8 Ag 0.00000 0.50000 0.00000 1.00000
  O1 O 0.87794 0.31241 0.59526 1.00000
  O2 O 0.87780 0.18760 0.90462 1.00000
  O3 O 0.12206 0.68759 0.40474 1.00000
  O4 O 0.12220 0.81240 0.09538 1.00000
  O5 O 0.25280 0.26058 0.41173 1.00000
  O6 O 0.25349 0.23909 0.08812 1.00000
  O7 O 0.74720 0.73942 0.58827 1.00000
  O8 O 0.74651 0.76091 0.91188 1.00000
  O9 O 0.58804 0.52585 0.32807 1.00000
  O10 O 0.58822 0.97327 0.17213 1.00000
  O11 O 0.27395 0.99163 0.60914 1.00000
  O12 O 0.27193 0.51008 0.89027 1.00000
  O13 O 0.41196 0.47415 0.67193 1.00000
  O14 O 0.41178 0.02673 0.82787 1.00000
  O15 O 0.72605 0.00837 0.39086 1.00000
  O16 O 0.72807 0.48992 0.10973 1.00000

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