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Rb(Ag3O2)2

Alexandria ALEX

Alex-ID: agm003661350 · Space group: I-42m (#121)

Basic Information

Formula
Rb(Ag3O2)2
Alex-ID
agm003661350
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
183.10
ų
Cell a
6.2894
Å
Cell b
6.2893
Å
Cell c
6.2893
Å
α angle
95.32
°
β angle
116.98
°
γ angle
116.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ag3O2)2
Rb
1.00 · 9.1%
Ag
6.00 · 54.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2620
eV/atom
Formation energy
-0.2734
eV/atom
Corrected total energy
-40.9149
eV
Raw total energy
-38.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.7050
Total magnetisation
0.3060
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

RbAgO2 Ag2O Ag

Computed at

2022-04-08 12:25:34.570333

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: agm003661350).

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 agm003661350
data_agm003661350
_cell_length_a     6.28942
_cell_length_b     6.28932
_cell_length_c     6.28932
_cell_angle_alpha  95.31762
_cell_angle_beta   116.97839
_cell_angle_gamma  116.97839
_cell_volume       183.09680
_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
  Rb1 Rb 0.00000 1.00000 1.00000 1.00000
  Ag1 Ag 0.00000 0.83462 0.49996 1.00000
  Ag2 Ag 0.00000 0.49996 0.83462 1.00000
  Ag3 Ag 0.66532 0.16537 0.16537 1.00000
  Ag4 Ag 0.50000 1.00000 0.50000 1.00000
  Ag5 Ag 0.33468 0.50005 0.50005 1.00000
  Ag6 Ag 0.50000 0.50000 1.00000 1.00000
  O1 O 0.00000 0.18465 0.59988 1.00000
  O2 O 0.58475 0.40011 0.40011 1.00000
  O3 O 0.00000 0.59988 0.18465 1.00000
  O4 O 0.41525 0.81536 0.81536 1.00000
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