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K6Rb8O

Alexandria ALEX

Alex-ID: agm006045751 · Space group: R-3 (#148)

Basic Information

Formula
K6Rb8O
Alex-ID
agm006045751
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,078.98
ų
Cell a
10.6953
Å
Cell b
10.6953
Å
Cell c
10.6952
Å
α angle
72.25
°
β angle
72.25
°
γ angle
72.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Rb8O
K
6.00 · 40.0%
Rb
8.00 · 53.3%
O
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.2373
eV/atom
Corrected total energy
-22.8716
eV
Raw total energy
-22.1693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_73_spg148

Decomposition

K9O2 K Rb

Computed at

2023-08-31 10:57:31.478610

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: agm006045751).

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 agm006045751
data_agm006045751
_cell_length_a     10.69527
_cell_length_b     10.69526
_cell_length_c     10.69525
_cell_angle_alpha  72.24912
_cell_angle_beta   72.24920
_cell_angle_gamma  72.24917
_cell_volume       1078.98371
_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 0.17939 0.49432 0.59435 1.00000
  K2 K 0.40565 0.82061 0.50568 1.00000
  K3 K 0.50568 0.40565 0.82061 1.00000
  K4 K 0.49432 0.59435 0.17939 1.00000
  K5 K 0.59435 0.17939 0.49432 1.00000
  K6 K 0.82061 0.50568 0.40565 1.00000
  Rb1 Rb 0.09007 0.72885 0.97324 1.00000
  Rb2 Rb 0.02676 0.90993 0.27115 1.00000
  Rb3 Rb 0.27115 0.02676 0.90993 1.00000
  Rb4 Rb 0.74004 0.74004 0.74004 1.00000
  Rb5 Rb 0.25996 0.25996 0.25996 1.00000
  Rb6 Rb 0.72885 0.97324 0.09007 1.00000
  Rb7 Rb 0.97324 0.09007 0.72885 1.00000
  Rb8 Rb 0.90993 0.27115 0.02676 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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