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Cs5(KNa2)2

Alexandria ALEX

Alex-ID: agm005654932 · Space group: Immm (#71)

Basic Information

Formula
Cs5(KNa2)2
Alex-ID
agm005654932
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
862.08
ų
Cell a
4.9204
Å
Cell b
12.4440
Å
Cell c
15.6063
Å
α angle
113.68
°
β angle
99.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(KNa2)2
Cs
5.00 · 45.5%
K
2.00 · 18.2%
Na
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-11.2271
eV
Raw total energy
-11.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

KNa2 Cs

Computed at

2023-06-24 08:57:35.741461

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: agm005654932).

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 agm005654932
data_agm005654932
_cell_length_a     4.92043
_cell_length_b     12.44398
_cell_length_c     15.60630
_cell_angle_alpha  113.67543
_cell_angle_beta   99.07006
_cell_angle_gamma  90.00000
_cell_volume       862.08125
_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 0.83955 0.62337 0.67911 1.00000
  Cs2 Cs 0.16045 0.37663 0.32089 1.00000
  Cs3 Cs 0.83951 0.05542 0.67902 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.16049 0.94458 0.32098 1.00000
  K1 K 0.42347 0.42336 0.84694 1.00000
  K2 K 0.57653 0.57664 0.15306 1.00000
  Na1 Na 0.28194 0.28227 0.56387 1.00000
  Na2 Na 0.00001 0.70124 0.00003 1.00000
  Na3 Na 0.71806 0.71773 0.43613 1.00000
  Na4 Na 0.99999 0.29876 0.99997 1.00000
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