Navigation

HEAS Data Platform · Materials Science Database

K8(RbNa)3

Alexandria ALEX

Alex-ID: agm005682877 · Space group: C2/m (#12)

Basic Information

Formula
K8(RbNa)3
Alex-ID
agm005682877
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
973.55
ų
Cell a
7.1211
Å
Cell b
12.9236
Å
Cell c
12.4339
Å
α angle
64.42
°
β angle
73.36
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8(RbNa)3
K
8.00 · 57.1%
Rb
3.00 · 21.4%
Na
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
0.0399
eV/atom
Corrected total energy
-15.1187
eV
Raw total energy
-15.1187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
9.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

K Rb KNa2

Computed at

2023-06-29 13:06:13.425079

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: agm005682877).

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 agm005682877
data_agm005682877
_cell_length_a     7.12111
_cell_length_b     12.92357
_cell_length_c     12.43386
_cell_angle_alpha  64.42391
_cell_angle_beta   73.35988
_cell_angle_gamma  74.00768
_cell_volume       973.54778
_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 0.15290 0.14695 0.54725 1.00000
  K2 K 0.84710 0.85305 0.45275 1.00000
  K3 K 0.87628 0.39749 0.84995 1.00000
  K4 K 0.12372 0.60251 0.15005 1.00000
  K5 K 0.49957 0.67160 0.32926 1.00000
  K6 K 0.50043 0.32840 0.67074 1.00000
  K7 K 0.36849 0.05057 0.21245 1.00000
  K8 K 0.63151 0.94943 0.78755 1.00000
  Rb1 Rb 0.28568 0.70509 0.72354 1.00000
  Rb2 Rb 0.71432 0.29491 0.27646 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.69064 0.62701 0.99171 1.00000
  Na3 Na 0.30936 0.37299 0.00829 1.00000
Get direct link