Navigation

HEAS Data Platform · Materials Science Database

K8Rb3O

Alexandria ALEX

Alex-ID: agm005963511 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
K8Rb3O
Alex-ID
agm005963511
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
1,751.55
ų
Cell a
9.2390
Å
Cell b
14.7956
Å
Cell c
14.7956
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Rb3O
K
16.00 · 66.7%
Rb
6.00 · 25.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-39.5755
eV
Raw total energy
-38.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_426_spg186

Decomposition

K9O2 K Rb

Computed at

2023-09-14 21:52:17

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: agm005963511).

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 agm005963511
data_agm005963511
_cell_length_a     9.23904
_cell_length_b     14.79557
_cell_length_c     14.79559
_cell_angle_alpha  119.99997
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00001
_cell_volume       1751.54668
_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 0.00809 0.98363 0.49182 1.00000
  K2 K 0.00809 0.50818 0.01636 1.00000
  K3 K 0.00809 0.50818 0.49182 1.00000
  K4 K 0.50809 0.01637 0.50818 1.00000
  K5 K 0.50809 0.49182 0.98364 1.00000
  K6 K 0.50809 0.49182 0.50818 1.00000
  K7 K 0.71167 0.48701 0.24350 1.00000
  K8 K 0.71167 0.75650 0.51299 1.00000
  K9 K 0.71167 0.75650 0.24350 1.00000
  K10 K 0.21167 0.51299 0.75650 1.00000
  K11 K 0.21167 0.24350 0.48701 1.00000
  K12 K 0.21167 0.24350 0.75650 1.00000
  K13 K 0.84884 0.33333 0.66667 1.00000
  K14 K 0.34884 0.66667 0.33333 1.00000
  K15 K 0.97462 0.00000 1.00000 1.00000
  K16 K 0.47462 0.00000 1.00000 1.00000
  Rb1 Rb 0.72502 0.69401 0.84700 1.00000
  Rb2 Rb 0.72502 0.15300 0.30599 1.00000
  Rb3 Rb 0.72502 0.15300 0.84700 1.00000
  Rb4 Rb 0.22502 0.30599 0.15300 1.00000
  Rb5 Rb 0.22502 0.84700 0.69401 1.00000
  Rb6 Rb 0.22502 0.84700 0.15300 1.00000
  O1 O 0.11524 0.33333 0.66667 1.00000
  O2 O 0.61524 0.66667 0.33333 1.00000
Get direct link