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RbO2

Alexandria ALEX

Alex-ID: agm082234612 · Space group: P4/mmm (#123)

Basic Information

Formula
RbO2
Alex-ID
agm082234612
Elements
2
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
240.68
ų
Cell a
5.6542
Å
Cell b
5.6542
Å
Cell c
7.5694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbO2
Rb
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3770
eV/atom
Formation energy
-0.8982
eV/atom
Corrected total energy
-54.3140
eV
Raw total energy
-53.1461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
15.8190
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2_7426_spg123

Decomposition

RbO4 Rb2O3

Computed at

2025-02-28 03:27:41

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: agm082234612).

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 agm082234612
data_agm082234612
_cell_length_a     5.65421
_cell_length_b     5.65421
_cell_length_c     7.56942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.98703
_cell_volume       240.67557
_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 0.75011 0.75011 0.50000 1.00000
  Rb2 Rb 0.24989 0.24989 0.50000 1.00000
  Rb3 Rb 0.74989 0.74989 0.00000 1.00000
  Rb4 Rb 0.25011 0.25011 0.00000 1.00000
  O1 O 0.33149 0.66851 0.25008 1.00000
  O2 O 0.66851 0.33149 0.74992 1.00000
  O3 O 0.16851 0.83149 0.75008 1.00000
  O4 O 0.83149 0.16851 0.24992 1.00000
  O5 O 0.32968 0.67032 0.74965 1.00000
  O6 O 0.67032 0.32968 0.25035 1.00000
  O7 O 0.17032 0.82968 0.24965 1.00000
  O8 O 0.82968 0.17032 0.75035 1.00000
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