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Cs5(K3Na)2

Alexandria ALEX

Alex-ID: agm005656787 · Space group: R-3m (#166)

Basic Information

Formula
Cs5(K3Na)2
Alex-ID
agm005656787
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
1,407.82
ų
Cell a
12.3802
Å
Cell b
12.3802
Å
Cell c
12.7899
Å
α angle
61.05
°
β angle
61.05
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(K3Na)2
Cs
5.00 · 38.5%
K
6.00 · 46.2%
Na
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
0.1287
eV/atom
Corrected total energy
-11.8601
eV
Raw total energy
-11.8601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_78_spg166

Decomposition

Cs6K7 KNa2 Cs

Computed at

2023-06-20 06:07:16.505615

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: agm005656787).

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 agm005656787
data_agm005656787
_cell_length_a     12.38022
_cell_length_b     12.38022
_cell_length_c     12.78993
_cell_angle_alpha  61.05413
_cell_angle_beta   61.05413
_cell_angle_gamma  60.00000
_cell_volume       1407.82455
_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 0.58547 0.58547 0.24358 1.00000
  Cs2 Cs 0.41453 0.41453 0.75642 1.00000
  Cs3 Cs 0.73528 0.73528 0.79415 1.00000
  Cs4 Cs 0.26472 0.26472 0.20585 1.00000
  Cs5 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.83764 0.50000 0.50000 1.00000
  K2 K 0.50000 0.16236 0.50000 1.00000
  K3 K 0.16236 0.83764 0.50000 1.00000
  K4 K 0.16236 0.50000 0.50000 1.00000
  K5 K 0.50000 0.83764 0.50000 1.00000
  K6 K 0.83764 0.16236 0.50000 1.00000
  Na1 Na 0.86673 0.86673 0.39980 1.00000
  Na2 Na 0.13327 0.13327 0.60020 1.00000
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