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Cs2K5Na4

Alexandria ALEX

Alex-ID: agm005642889 · Space group: P-1 (#2)

Basic Information

Formula
Cs2K5Na4
Alex-ID
agm005642889
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
722.21
ų
Cell a
9.5790
Å
Cell b
8.0679
Å
Cell c
11.5790
Å
α angle
60.04
°
β angle
87.66
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K5Na4
Cs
2.00 · 18.2%
K
5.00 · 45.5%
Na
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0294
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-12.1996
eV
Raw total energy
-12.1996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_800_spg2

Decomposition

Cs6K7 KNa2 CsK2

Computed at

2023-06-22 10:11:22.744594

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: agm005642889).

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 agm005642889
data_agm005642889
_cell_length_a     9.57904
_cell_length_b     8.06786
_cell_length_c     11.57903
_cell_angle_alpha  60.04147
_cell_angle_beta   87.66197
_cell_angle_gamma  70.52186
_cell_volume       722.21026
_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 0.16385 0.55422 0.31286 1.00000
  Cs2 Cs 0.83615 0.44578 0.68714 1.00000
  K1 K 0.66489 0.17720 0.15704 1.00000
  K2 K 0.33511 0.82280 0.84296 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.19837 0.19853 0.06626 1.00000
  K5 K 0.80163 0.80147 0.93374 1.00000
  Na1 Na 0.57751 0.13901 0.54980 1.00000
  Na2 Na 0.42249 0.86099 0.45020 1.00000
  Na3 Na 0.62034 0.60846 0.27250 1.00000
  Na4 Na 0.37966 0.39154 0.72750 1.00000
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