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K2Rb3O3

Alexandria ALEX

Alex-ID: agm005572971 · Space group: Cm (#8)

Basic Information

Formula
K2Rb3O3
Alex-ID
agm005572971
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
496.82
ų
Cell a
5.1909
Å
Cell b
7.3578
Å
Cell c
13.9022
Å
α angle
89.52
°
β angle
90.00
°
γ angle
110.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb3O3
K
4.00 · 25.0%
Rb
6.00 · 37.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.1903
eV/atom
Corrected total energy
-59.0086
eV
Raw total energy
-54.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.9121
Total magnetisation
2.0464
μB

Additional Information

Prototype ID

A2B3C3_2_spg8

Decomposition

KRbO2 Rb2O K2O

Computed at

2023-06-06 02:02:07.313964

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: agm005572971).

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 agm005572971
data_agm005572971
_cell_length_a     5.19093
_cell_length_b     7.35776
_cell_length_c     13.90216
_cell_angle_alpha  89.52152
_cell_angle_beta   90.00000
_cell_angle_gamma  110.65573
_cell_volume       496.82131
_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 0.71003 0.42006 0.92660 1.00000
  K2 K 0.94769 0.89537 0.60955 1.00000
  K3 K 0.29067 0.58133 0.42636 1.00000
  K4 K 0.29173 0.58346 0.07466 1.00000
  Rb1 Rb 0.69765 0.39530 0.57829 1.00000
  Rb2 Rb 0.76740 0.53480 0.24993 1.00000
  Rb3 Rb 0.95972 0.91943 0.88026 1.00000
  Rb4 Rb 0.23469 0.46937 0.75180 1.00000
  Rb5 Rb 0.04274 0.08548 0.11518 1.00000
  Rb6 Rb 0.04178 0.08356 0.38494 1.00000
  O1 O 0.81890 0.63780 0.75177 1.00000
  O2 O 0.85753 0.71506 0.05758 1.00000
  O3 O 0.85639 0.71278 0.44144 1.00000
  O4 O 0.18452 0.36904 0.25114 1.00000
  O5 O 0.14319 0.28638 0.94208 1.00000
  O6 O 0.13539 0.27078 0.56278 1.00000
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