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K5Rb5O2

Alexandria ALEX

Alex-ID: agm005654024 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb5O2
Alex-ID
agm005654024
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
678.06
ų
Cell a
4.3093
Å
Cell b
8.5487
Å
Cell c
19.0452
Å
α angle
87.17
°
β angle
90.00
°
γ angle
104.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb5O2
K
5.00 · 41.7%
Rb
5.00 · 41.7%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.5960
eV/atom
Corrected total energy
-27.4167
eV
Raw total energy
-26.0121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
6.2430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_185_spg12

Decomposition

K2RbO K4O Rb

Computed at

2023-06-19 11:04:37.865157

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: agm005654024).

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 agm005654024
data_agm005654024
_cell_length_a     4.30928
_cell_length_b     8.54869
_cell_length_c     19.04520
_cell_angle_alpha  87.16571
_cell_angle_beta   89.99978
_cell_angle_gamma  104.59839
_cell_volume       678.06347
_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
  K1 K 0.75604 0.51209 0.39019 1.00000
  K2 K 0.85527 0.71054 0.73310 1.00000
  K3 K 0.14473 0.28946 0.26690 1.00000
  K4 K 0.24396 0.48791 0.60981 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.72856 0.45711 0.11376 1.00000
  Rb3 Rb 0.36373 0.72746 0.24137 1.00000
  Rb4 Rb 0.63627 0.27254 0.75863 1.00000
  Rb5 Rb 0.27144 0.54289 0.88624 1.00000
  O1 O 0.25354 0.50709 0.74527 1.00000
  O2 O 0.74646 0.49291 0.25473 1.00000
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