Navigation

HEAS Data Platform · Materials Science Database

CsK5Na4

Alexandria ALEX

Alex-ID: agm003647136 · Space group: P4/mmm (#123)

Basic Information

Formula
CsK5Na4
Alex-ID
agm003647136
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
609.79
ų
Cell a
4.7492
Å
Cell b
4.7492
Å
Cell c
27.0355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK5Na4
Cs
1.00 · 10.0%
K
5.00 · 50.0%
Na
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-11.3690
eV
Raw total energy
-11.3690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

KNa2 CsK2 K

Computed at

2022-04-26 07:41:14.183975

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: agm003647136).

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 agm003647136
data_agm003647136
_cell_length_a     4.74921
_cell_length_b     4.74921
_cell_length_c     27.03554
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       609.78728
_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 0.50000 0.50000 0.14412 1.00000
  K2 K 0.50000 0.50000 0.32206 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.67794 1.00000
  K5 K 0.50000 0.50000 0.85588 1.00000
  Na1 Na 0.00000 0.00000 0.23348 1.00000
  Na2 Na 0.00000 0.00000 0.41190 1.00000
  Na3 Na 0.00000 0.00000 0.58810 1.00000
  Na4 Na 0.00000 0.00000 0.76652 1.00000
Get direct link