Navigation

HEAS Data Platform · Materials Science Database

Rb9Ag3O2

Alexandria ALEX

Alex-ID: agm005608950 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Rb9Ag3O2
Alex-ID
agm005608950
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
590.27
ų
Cell a
8.2068
Å
Cell b
8.2068
Å
Cell c
10.1200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb9Ag3O2
Rb
9.00 · 64.3%
Ag
3.00 · 21.4%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.4830
eV/atom
Corrected total energy
-33.9401
eV
Raw total energy
-32.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
6.1412
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

Rb9O2 Ag

Computed at

2023-06-14 08:51:06.456859

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: agm005608950).

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 agm005608950
data_agm005608950
_cell_length_a     8.20676
_cell_length_b     8.20676
_cell_length_c     10.11998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       590.27465
_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 0.17841 0.82159 0.68591 1.00000
  Rb2 Rb 0.17841 0.35681 0.68591 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.82159 0.64319 0.31409 1.00000
  Rb5 Rb 0.35681 0.17841 0.31409 1.00000
  Rb6 Rb 0.64319 0.82159 0.68591 1.00000
  Rb7 Rb 0.82159 0.17841 0.31409 1.00000
  Rb8 Rb 0.00000 0.50000 0.00000 1.00000
  Rb9 Rb 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66667 0.33333 0.65464 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.33333 0.66667 0.34536 1.00000
  O1 O 0.66667 0.33333 0.16493 1.00000
  O2 O 0.33333 0.66667 0.83507 1.00000
Get direct link