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Cs(KNa2)6

Alexandria ALEX

Alex-ID: agm006114885 · Space group: R-3m (#166)

Basic Information

Formula
Cs(KNa2)6
Alex-ID
agm006114885
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
994.34
ų
Cell a
10.2812
Å
Cell b
10.2812
Å
Cell c
10.2812
Å
α angle
102.58
°
β angle
102.58
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(KNa2)6
Cs
1.00 · 5.3%
K
6.00 · 31.6%
Na
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
0.0627
eV/atom
Corrected total energy
-22.1070
eV
Raw total energy
-22.1070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

KNa2 Cs

Computed at

2023-09-03 20:55:05.130640

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: agm006114885).

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 agm006114885
data_agm006114885
_cell_length_a     10.28124
_cell_length_b     10.28124
_cell_length_c     10.28124
_cell_angle_alpha  102.57586
_cell_angle_beta   102.57586
_cell_angle_gamma  102.57586
_cell_volume       994.33881
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.18185 0.18175 0.45372 1.00000
  K2 K 0.81825 0.54628 0.81815 1.00000
  K3 K 0.54628 0.81815 0.81825 1.00000
  K4 K 0.81815 0.81825 0.54628 1.00000
  K5 K 0.18175 0.45372 0.18185 1.00000
  K6 K 0.45372 0.18185 0.18175 1.00000
  Na1 Na 0.61424 0.15377 0.61422 1.00000
  Na2 Na 0.15377 0.61422 0.61424 1.00000
  Na3 Na 0.61422 0.61424 0.15377 1.00000
  Na4 Na 0.38576 0.84623 0.38578 1.00000
  Na5 Na 0.84623 0.38578 0.38576 1.00000
  Na6 Na 0.38578 0.38576 0.84623 1.00000
  Na7 Na 0.26904 0.99994 0.73092 1.00000
  Na8 Na 0.26908 0.73096 0.00006 1.00000
  Na9 Na 0.00006 0.26908 0.73096 1.00000
  Na10 Na 0.73096 0.00006 0.26908 1.00000
  Na11 Na 0.73092 0.26904 0.99994 1.00000
  Na12 Na 0.99994 0.73092 0.26904 1.00000
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