KNa
Alexandria ALEXAlex-ID: agm071024779 · Space group: P4_332 (#212)
Basic Information
Formula
KNa
Alex-ID
agm071024779
Elements
2
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,107.20
ų
Cell a
14.5923
Å
Cell b
14.5923
Å
Cell c
14.5923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KNa
K
24.00 · 50.0%
Na
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1548
eV/atom
Formation energy
0.1535
eV/atom
Corrected total energy
-50.7404
eV
Raw total energy
-50.7404
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.3300
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB_11362_spg212
Decomposition
KNa2 K
Computed at
2024-08-18 14:05:28.683733
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: agm071024779).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071024779
data_agm071024779
_cell_length_a 14.59228
_cell_length_b 14.59228
_cell_length_c 14.59228
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3107.20450
_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
K1 K 0.31837 0.45085 0.98371 1.00000
K2 K 0.18163 0.54915 0.48371 1.00000
K3 K 0.68163 0.95085 0.51629 1.00000
K4 K 0.81837 0.04915 0.01629 1.00000
K5 K 0.98371 0.31837 0.45085 1.00000
K6 K 0.48371 0.18163 0.54915 1.00000
K7 K 0.51629 0.68163 0.95085 1.00000
K8 K 0.01629 0.81837 0.04915 1.00000
K9 K 0.45085 0.98371 0.31837 1.00000
K10 K 0.54915 0.48371 0.18163 1.00000
K11 K 0.95085 0.51629 0.68163 1.00000
K12 K 0.04915 0.01629 0.81837 1.00000
K13 K 0.70085 0.06837 0.76629 1.00000
K14 K 0.79915 0.93163 0.26629 1.00000
K15 K 0.20085 0.43163 0.23371 1.00000
K16 K 0.29915 0.56837 0.73371 1.00000
K17 K 0.56837 0.73371 0.29915 1.00000
K18 K 0.43163 0.23371 0.20085 1.00000
K19 K 0.93163 0.26629 0.79915 1.00000
K20 K 0.06837 0.76629 0.70085 1.00000
K21 K 0.23371 0.20085 0.43163 1.00000
K22 K 0.73371 0.29915 0.56837 1.00000
K23 K 0.76629 0.70085 0.06837 1.00000
K24 K 0.26629 0.79915 0.93163 1.00000
Na1 Na 0.16944 0.96369 0.53299 1.00000
Na2 Na 0.33056 0.03631 0.03299 1.00000
Na3 Na 0.83056 0.46369 0.96701 1.00000
Na4 Na 0.66944 0.53631 0.46701 1.00000
Na5 Na 0.53299 0.16944 0.96369 1.00000
Na6 Na 0.03299 0.33056 0.03631 1.00000
Na7 Na 0.96701 0.83056 0.46369 1.00000
Na8 Na 0.46701 0.66944 0.53631 1.00000
Na9 Na 0.96369 0.53299 0.16944 1.00000
Na10 Na 0.03631 0.03299 0.33056 1.00000
Na11 Na 0.46369 0.96701 0.83056 1.00000
Na12 Na 0.53631 0.46701 0.66944 1.00000
Na13 Na 0.21369 0.91944 0.21701 1.00000
Na14 Na 0.28631 0.08056 0.71701 1.00000
Na15 Na 0.71369 0.58056 0.78299 1.00000
Na16 Na 0.78631 0.41944 0.28299 1.00000
Na17 Na 0.41944 0.28299 0.78631 1.00000
Na18 Na 0.58056 0.78299 0.71369 1.00000
Na19 Na 0.08056 0.71701 0.28631 1.00000
Na20 Na 0.91944 0.21701 0.21369 1.00000
Na21 Na 0.78299 0.71369 0.58056 1.00000
Na22 Na 0.28299 0.78631 0.41944 1.00000
Na23 Na 0.21701 0.21369 0.91944 1.00000
Na24 Na 0.71701 0.28631 0.08056 1.00000
