Cs6KRb2Na3
Alexandria ALEXAlex-ID: agm071361799 · Space group: P4_332 (#212)
Basic Information
Formula
Cs6KRb2Na3
Alex-ID
agm071361799
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
4,120.49
ų
Cell a
16.0318
Å
Cell b
16.0318
Å
Cell c
16.0318
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs6KRb2Na3
Cs
24.00 · 50.0%
K
4.00 · 8.3%
Rb
8.00 · 16.7%
Na
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0501
eV/atom
Formation energy
0.0497
eV/atom
Corrected total energy
-46.1453
eV
Raw total energy
-46.1453
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.9234
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
Cs KNa2 Rb Na
Computed at
2024-09-12 16:37:59.848733
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: agm071361799).
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 agm071361799
data_agm071361799
_cell_length_a 16.03182
_cell_length_b 16.03182
_cell_length_c 16.03182
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 4120.48955
_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 0.20418 0.83585 0.08508 1.00000
Cs2 Cs 0.29582 0.16415 0.58508 1.00000
Cs3 Cs 0.79582 0.33585 0.41492 1.00000
Cs4 Cs 0.70418 0.66415 0.91492 1.00000
Cs5 Cs 0.08508 0.20418 0.83585 1.00000
Cs6 Cs 0.58508 0.29582 0.16415 1.00000
Cs7 Cs 0.41492 0.79582 0.33585 1.00000
Cs8 Cs 0.91492 0.70418 0.66415 1.00000
Cs9 Cs 0.83585 0.08508 0.20418 1.00000
Cs10 Cs 0.16415 0.58508 0.29582 1.00000
Cs11 Cs 0.33585 0.41492 0.79582 1.00000
Cs12 Cs 0.66415 0.91492 0.70418 1.00000
Cs13 Cs 0.08585 0.95418 0.66492 1.00000
Cs14 Cs 0.41415 0.04582 0.16492 1.00000
Cs15 Cs 0.58585 0.54582 0.33508 1.00000
Cs16 Cs 0.91415 0.45418 0.83508 1.00000
Cs17 Cs 0.45418 0.83508 0.91415 1.00000
Cs18 Cs 0.54582 0.33508 0.58585 1.00000
Cs19 Cs 0.04582 0.16492 0.41415 1.00000
Cs20 Cs 0.95418 0.66492 0.08585 1.00000
Cs21 Cs 0.33508 0.58585 0.54582 1.00000
Cs22 Cs 0.83508 0.91415 0.45418 1.00000
Cs23 Cs 0.66492 0.08585 0.95418 1.00000
Cs24 Cs 0.16492 0.41415 0.04582 1.00000
K1 K 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Rb1 Rb 0.93532 0.93532 0.93532 1.00000
Rb2 Rb 0.56468 0.06468 0.43532 1.00000
Rb3 Rb 0.06468 0.43532 0.56468 1.00000
Rb4 Rb 0.43532 0.56468 0.06468 1.00000
Rb5 Rb 0.18532 0.68532 0.81468 1.00000
Rb6 Rb 0.31468 0.31468 0.31468 1.00000
Rb7 Rb 0.68532 0.81468 0.18532 1.00000
Rb8 Rb 0.81468 0.18532 0.68532 1.00000
Na1 Na 0.12500 0.77903 0.47097 1.00000
Na2 Na 0.37500 0.22097 0.97097 1.00000
Na3 Na 0.87500 0.27903 0.02903 1.00000
Na4 Na 0.62500 0.72097 0.52903 1.00000
Na5 Na 0.47097 0.12500 0.77903 1.00000
Na6 Na 0.97097 0.37500 0.22097 1.00000
Na7 Na 0.02903 0.87500 0.27903 1.00000
Na8 Na 0.52903 0.62500 0.72097 1.00000
Na9 Na 0.77903 0.47097 0.12500 1.00000
Na10 Na 0.22097 0.97097 0.37500 1.00000
Na11 Na 0.27903 0.02903 0.87500 1.00000
Na12 Na 0.72097 0.52903 0.62500 1.00000
