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Ba(AgO2)4

Alexandria ALEX

Alex-ID: agm097947925 · Space group: P-1 (#2)

Basic Information

Formula
Ba(AgO2)4
Alex-ID
agm097947925
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.83
ų
Cell a
6.9450
Å
Cell b
6.0482
Å
Cell c
6.0349
Å
α angle
113.89
°
β angle
91.88
°
γ angle
98.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(AgO2)4
Ba
1.00 · 7.7%
Ag
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.7822
eV/atom
Corrected total energy
-63.1622
eV
Raw total energy
-57.5439
eV

Electronic Structure

Indirect band gap
0.2201
eV
Direct band gap
0.3357
eV
DOS at Fermi level
0.8503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_357_spg12

Decomposition

AgO Ba(AgO2)2 BaO10

Computed at

2025-06-22 10:58:47

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: agm097947925).

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 agm097947925
data_agm097947925
_cell_length_a     6.94503
_cell_length_b     6.04823
_cell_length_c     6.03489
_cell_angle_alpha  113.88896
_cell_angle_beta   91.88360
_cell_angle_gamma  98.75157
_cell_volume       227.82586
_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
  Ba1 Ba 0.49982 0.00037 0.46193 1.00000
  Ag1 Ag 0.99987 0.00007 0.96145 1.00000
  Ag2 Ag 0.99986 0.49993 0.46138 1.00000
  Ag3 Ag 0.99977 0.99986 0.46133 1.00000
  Ag4 Ag 0.00037 0.50040 0.96181 1.00000
  O1 O 0.71921 0.79577 0.72582 1.00000
  O2 O 0.83856 0.12597 0.25952 1.00000
  O3 O 0.38519 0.34920 0.09664 1.00000
  O4 O 0.70190 0.43993 0.79021 1.00000
  O5 O 0.29876 0.56020 0.13338 1.00000
  O6 O 0.61493 0.65045 0.82629 1.00000
  O7 O 0.16105 0.87399 0.66331 1.00000
  O8 O 0.28071 0.20386 0.19694 1.00000
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