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Cs4KNa

Alexandria ALEX

Alex-ID: agm070106840 · Space group: C2/m (#12)

Basic Information

Formula
Cs4KNa
Alex-ID
agm070106840
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
552.04
ų
Cell a
5.5171
Å
Cell b
9.6790
Å
Cell c
11.3335
Å
α angle
107.17
°
β angle
89.88
°
γ angle
106.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4KNa
Cs
4.00 · 66.7%
K
1.00 · 16.7%
Na
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-5.7394
eV
Raw total energy
-5.7394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
5.2854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_235_spg71

Decomposition

Cs6K7 KNa2 Cs

Computed at

2025-04-14 21:30:43

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: agm070106840).

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 agm070106840
data_agm070106840
_cell_length_a     5.51709
_cell_length_b     9.67897
_cell_length_c     11.33353
_cell_angle_alpha  107.17459
_cell_angle_beta   89.87968
_cell_angle_gamma  106.54939
_cell_volume       552.04154
_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 0.34475 0.69122 0.19079 1.00000
  Cs2 Cs 0.35911 0.71627 0.65826 1.00000
  Cs3 Cs 0.65525 0.30878 0.80921 1.00000
  Cs4 Cs 0.64089 0.28373 0.34174 1.00000
  K1 K 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
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