Navigation

HEAS Data Platform · Materials Science Database

K9(RbNa3)2

Alexandria ALEX

Alex-ID: agm005656925 · Space group: P6/mmm (#191)

Basic Information

Formula
K9(RbNa3)2
Alex-ID
agm005656925
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
1,237.28
ų
Cell a
8.5491
Å
Cell b
8.5491
Å
Cell c
19.5477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K9(RbNa3)2
K
9.00 · 52.9%
Rb
2.00 · 11.8%
Na
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1043
eV/atom
Formation energy
0.1034
eV/atom
Corrected total energy
-18.0110
eV
Raw total energy
-18.0110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

K Rb KNa2

Computed at

2023-06-18 21:05:26.126591

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: agm005656925).

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 agm005656925
data_agm005656925
_cell_length_a     8.54909
_cell_length_b     8.54909
_cell_length_c     19.54774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1237.27583
_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 0.50000 0.00000 0.83242 1.00000
  K2 K 0.00000 0.50000 0.83242 1.00000
  K3 K 0.50000 0.50000 0.83242 1.00000
  K4 K 0.50000 0.00000 0.16758 1.00000
  K5 K 0.00000 0.50000 0.16758 1.00000
  K6 K 0.50000 0.50000 0.16758 1.00000
  K7 K 0.50000 0.00000 0.50000 1.00000
  K8 K 0.00000 0.50000 0.50000 1.00000
  K9 K 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.65985 1.00000
  Rb2 Rb 0.00000 0.00000 0.34015 1.00000
  Na1 Na 0.33333 0.66667 0.00000 1.00000
  Na2 Na 0.66667 0.33333 0.00000 1.00000
  Na3 Na 0.33333 0.66667 0.66672 1.00000
  Na4 Na 0.66667 0.33333 0.66672 1.00000
  Na5 Na 0.66667 0.33333 0.33328 1.00000
  Na6 Na 0.33333 0.66667 0.33328 1.00000
Get direct link