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Rb2O2

Alexandria ALEX

Alex-ID: agm002170260 · Space group: P-62m (#189)

Basic Information

Formula
Rb2O2
Alex-ID
agm002170260
Elements
2
Sites
12
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
265.49
ų
Cell a
5.4450
Å
Cell b
7.5034
Å
Cell c
7.5034
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2O2
O
6.00 · 50.0%
Rb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-1.1960
eV/atom
Corrected total energy
-49.9063
eV
Raw total energy
-47.1090
eV

Electronic Structure

Indirect band gap
1.9638
eV
Direct band gap
1.9845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_181_spg189

Decomposition

Rb3O4 Rb2O

Computed at

2023-03-26 12:36:56.555313

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: agm002170260).

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 agm002170260
data_agm002170260
_cell_length_a     5.44501
_cell_length_b     7.50344
_cell_length_c     7.50344
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.49152
_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
  O1 O 0.64131 0.33333 0.66667 1.00000
  O2 O 0.35869 0.33333 0.66667 1.00000
  O3 O 0.35869 0.66667 0.33333 1.00000
  O4 O 0.64131 0.66667 0.33333 1.00000
  O5 O 0.14068 0.00000 0.00000 1.00000
  O6 O 0.85932 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 1.00000 0.70605 1.00000
  Rb2 Rb 0.50000 0.70605 1.00000 1.00000
  Rb3 Rb 0.50000 0.29395 0.29395 1.00000
  Rb4 Rb 0.00000 0.00000 0.36474 1.00000
  Rb5 Rb 0.00000 0.36474 0.00000 1.00000
  Rb6 Rb 0.00000 0.63526 0.63526 1.00000
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