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K3Rb2O3

Alexandria ALEX

Alex-ID: agm005572972 · Space group: Cm (#8)

Basic Information

Formula
K3Rb2O3
Alex-ID
agm005572972
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
480.84
ų
Cell a
5.2489
Å
Cell b
7.2898
Å
Cell c
13.4702
Å
α angle
90.53
°
β angle
90.00
°
γ angle
111.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb2O3
K
6.00 · 37.5%
Rb
4.00 · 25.0%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.2048
eV/atom
Corrected total energy
-59.5091
eV
Raw total energy
-55.2954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
12.7309
Total magnetisation
2.0305
μB

Additional Information

Prototype ID

A2B3C3_2_spg8

Decomposition

KRbO2 Rb2O K2O

Computed at

2023-06-06 01:55:36.651273

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: agm005572972).

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 agm005572972
data_agm005572972
_cell_length_a     5.24895
_cell_length_b     7.28985
_cell_length_c     13.47016
_cell_angle_alpha  90.53261
_cell_angle_beta   90.00000
_cell_angle_gamma  111.10128
_cell_volume       480.83714
_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 0.70377 0.40753 0.57313 1.00000
  K2 K 0.76173 0.52346 0.25052 1.00000
  K3 K 0.94429 0.88857 0.89170 1.00000
  K4 K 0.23240 0.46481 0.74824 1.00000
  K5 K 0.04927 0.09855 0.11359 1.00000
  K6 K 0.04786 0.09572 0.38645 1.00000
  Rb1 Rb 0.69116 0.38233 0.92143 1.00000
  Rb2 Rb 0.95683 0.91366 0.62222 1.00000
  Rb3 Rb 0.30214 0.60428 0.42272 1.00000
  Rb4 Rb 0.30279 0.60557 0.07797 1.00000
  O1 O 0.80897 0.61794 0.74886 1.00000
  O2 O 0.86149 0.72299 0.06858 1.00000
  O3 O 0.85934 0.71867 0.43543 1.00000
  O4 O 0.18332 0.36664 0.24991 1.00000
  O5 O 0.13413 0.26826 0.93092 1.00000
  O6 O 0.14053 0.28105 0.56265 1.00000
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