Navigation

HEAS Data Platform · Materials Science Database

KRb4O

Alexandria ALEX

Alex-ID: agm005728895 · Space group: I4/m (#87)

Basic Information

Formula
KRb4O
Alex-ID
agm005728895
Elements
3
Sites
6
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
354.25
ų
Cell a
5.5259
Å
Cell b
8.4700
Å
Cell c
8.4700
Å
α angle
83.89
°
β angle
70.96
°
γ angle
70.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb4O
K
1.00 · 16.7%
Rb
4.00 · 66.7%
O
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.6082
eV/atom
Corrected total energy
-13.5798
eV
Raw total energy
-12.8775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_230_spg79

Decomposition

K2RbO Rb9O2 Rb

Computed at

2023-07-31 00:30:24.483142

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: agm005728895).

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 agm005728895
data_agm005728895
_cell_length_a     5.52589
_cell_length_b     8.46997
_cell_length_c     8.46997
_cell_angle_alpha  83.89164
_cell_angle_beta   70.96143
_cell_angle_gamma  70.96144
_cell_volume       354.24558
_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 0.44273 0.00000 1.00000 1.00000
  Rb1 Rb 0.69942 0.20002 0.28627 1.00000
  Rb2 Rb 0.98569 0.71373 0.20002 1.00000
  Rb3 Rb 0.89944 0.28627 0.79998 1.00000
  Rb4 Rb 0.18571 0.79998 0.71373 1.00000
  O1 O 0.94211 1.00000 0.00000 1.00000
Get direct link