CsK2Na
Alexandria ALEXAlex-ID: agm071493377 · Space group: P4_332 (#212)
Basic Information
Formula
CsK2Na
Alex-ID
agm071493377
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,416.23
ų
Cell a
15.0608
Å
Cell b
15.0608
Å
Cell c
15.0608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsK2Na
Cs
12.00 · 25.0%
K
24.00 · 50.0%
Na
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0233
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-51.5475
eV
Raw total energy
-51.5475
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.4775
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
ABC2_11083_spg212
Decomposition
Cs6K7 KNa2 CsK2
Computed at
2024-09-12 17:26:37.050175
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: agm071493377).
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 agm071493377
data_agm071493377
_cell_length_a 15.06084
_cell_length_b 15.06084
_cell_length_c 15.06084
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3416.23170
_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 0.93823 0.93823 0.93823 1.00000
Cs2 Cs 0.56177 0.06177 0.43823 1.00000
Cs3 Cs 0.06177 0.43823 0.56177 1.00000
Cs4 Cs 0.43823 0.56177 0.06177 1.00000
Cs5 Cs 0.18823 0.68823 0.81177 1.00000
Cs6 Cs 0.31177 0.31177 0.31177 1.00000
Cs7 Cs 0.68823 0.81177 0.18823 1.00000
Cs8 Cs 0.81177 0.18823 0.68823 1.00000
Cs9 Cs 0.12500 0.12500 0.12500 1.00000
Cs10 Cs 0.37500 0.87500 0.62500 1.00000
Cs11 Cs 0.87500 0.62500 0.37500 1.00000
Cs12 Cs 0.62500 0.37500 0.87500 1.00000
K1 K 0.21925 0.82565 0.09491 1.00000
K2 K 0.28075 0.17435 0.59491 1.00000
K3 K 0.78075 0.32565 0.40509 1.00000
K4 K 0.71925 0.67435 0.90509 1.00000
K5 K 0.09491 0.21925 0.82565 1.00000
K6 K 0.59491 0.28075 0.17435 1.00000
K7 K 0.40509 0.78075 0.32565 1.00000
K8 K 0.90509 0.71925 0.67435 1.00000
K9 K 0.82565 0.09491 0.21925 1.00000
K10 K 0.17435 0.59491 0.28075 1.00000
K11 K 0.32565 0.40509 0.78075 1.00000
K12 K 0.67435 0.90509 0.71925 1.00000
K13 K 0.07565 0.96925 0.65509 1.00000
K14 K 0.42435 0.03075 0.15509 1.00000
K15 K 0.57565 0.53075 0.34491 1.00000
K16 K 0.92435 0.46925 0.84491 1.00000
K17 K 0.46925 0.84491 0.92435 1.00000
K18 K 0.53075 0.34491 0.57565 1.00000
K19 K 0.03075 0.15509 0.42435 1.00000
K20 K 0.96925 0.65509 0.07565 1.00000
K21 K 0.34491 0.57565 0.53075 1.00000
K22 K 0.84491 0.92435 0.46925 1.00000
K23 K 0.65509 0.07565 0.96925 1.00000
K24 K 0.15509 0.42435 0.03075 1.00000
Na1 Na 0.12500 0.76840 0.48160 1.00000
Na2 Na 0.37500 0.23160 0.98160 1.00000
Na3 Na 0.87500 0.26840 0.01840 1.00000
Na4 Na 0.62500 0.73160 0.51840 1.00000
Na5 Na 0.48160 0.12500 0.76840 1.00000
Na6 Na 0.98160 0.37500 0.23160 1.00000
Na7 Na 0.01840 0.87500 0.26840 1.00000
Na8 Na 0.51840 0.62500 0.73160 1.00000
Na9 Na 0.76840 0.48160 0.12500 1.00000
Na10 Na 0.23160 0.98160 0.37500 1.00000
Na11 Na 0.26840 0.01840 0.87500 1.00000
Na12 Na 0.73160 0.51840 0.62500 1.00000
