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Cs2K17Na3

Alexandria ALEX

Alex-ID: agm005572952 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2K17Na3
Alex-ID
agm005572952
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,675.02
ų
Cell a
11.9635
Å
Cell b
11.9635
Å
Cell c
11.9635
Å
α angle
82.81
°
β angle
82.81
°
γ angle
82.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K17Na3
Cs
2.00 · 9.1%
K
17.00 · 77.3%
Na
3.00 · 13.6%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-23.0555
eV
Raw total energy
-23.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C17_5_spg166

Decomposition

KNa2 CsK2 K

Computed at

2023-06-03 20:03:51.333794

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: agm005572952).

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 agm005572952
data_agm005572952
_cell_length_a     11.96347
_cell_length_b     11.96347
_cell_length_c     11.96347
_cell_angle_alpha  82.81370
_cell_angle_beta   82.81370
_cell_angle_gamma  82.81370
_cell_volume       1675.01978
_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 0.33460 0.33460 0.33460 1.00000
  Cs2 Cs 0.66540 0.66540 0.66540 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  K4 K 0.00000 0.73286 0.26714 1.00000
  K5 K 0.73286 0.26714 1.00000 1.00000
  K6 K 0.26714 1.00000 0.73286 1.00000
  K7 K 0.26714 0.73286 0.00000 1.00000
  K8 K 0.73286 0.00000 0.26714 1.00000
  K9 K 1.00000 0.26714 0.73286 1.00000
  K10 K 0.17621 0.66152 0.66152 1.00000
  K11 K 0.66152 0.66152 0.17621 1.00000
  K12 K 0.66152 0.17621 0.66152 1.00000
  K13 K 0.82379 0.33848 0.33848 1.00000
  K14 K 0.33848 0.33848 0.82379 1.00000
  K15 K 0.33848 0.82379 0.33848 1.00000
  K16 K 0.10386 0.10386 0.10386 1.00000
  K17 K 0.89614 0.89614 0.89614 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.50000 1.00000
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