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KRb3O8

Alexandria ALEX

Alex-ID: agm005962764 · Space group: I-42m (#121)

Basic Information

Formula
KRb3O8
Alex-ID
agm005962764
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
262.20
ų
Cell a
7.0083
Å
Cell b
7.0139
Å
Cell c
7.0195
Å
α angle
66.58
°
β angle
78.11
°
γ angle
113.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb3O8
K
1.00 · 8.3%
Rb
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
-1.2759
eV/atom
Corrected total energy
-58.9815
eV
Raw total energy
-53.3632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
13.7071
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

AB3C8_395_spg121

Decomposition

KRbO4 RbO4 Rb2O3

Computed at

2023-09-08 15:40:04.779404

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: agm005962764).

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 agm005962764
data_agm005962764
_cell_length_a     7.00834
_cell_length_b     7.01392
_cell_length_c     7.01949
_cell_angle_alpha  66.58016
_cell_angle_beta   78.11044
_cell_angle_gamma  113.36006
_cell_volume       262.19622
_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 0.99979 0.00000 0.99976 1.00000
  Rb1 Rb 0.74997 0.50016 0.74990 1.00000
  Rb2 Rb 0.24982 0.49984 0.25006 1.00000
  Rb3 Rb 0.50008 1.00000 0.50009 1.00000
  O1 O 0.07922 1.00000 0.59276 1.00000
  O2 O 0.59239 0.67161 0.40751 1.00000
  O3 O 0.92078 0.32839 0.07912 1.00000
  O4 O 0.40796 1.00000 0.92082 1.00000
  O5 O 0.88160 0.00000 0.64326 1.00000
  O6 O 0.64332 0.52494 0.35692 1.00000
  O7 O 0.11838 0.47506 0.88187 1.00000
  O8 O 0.35688 0.00000 0.11807 1.00000
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