Cs2NaS2ClO6
Alexandria ALEXAlex-ID: agm011133489 · Space group: P4/n (#85)
Basic Information
Formula
Cs2NaS2ClO6
Alex-ID
agm011133489
Elements
5
Sites
48
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
1,025.64
ų
Cell a
13.0375
Å
Cell b
13.0375
Å
Cell c
6.0341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaS2ClO6
Cs
8.00 · 16.7%
Na
4.00 · 8.3%
S
8.00 · 16.7%
Cl
4.00 · 8.3%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0169
eV/atom
Formation energy
-2.1919
eV/atom
Corrected total energy
-274.3700
eV
Raw total energy
-252.2073
eV
Electronic Structure
Indirect band gap
4.7274
eV
Direct band gap
4.7288
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
ABC2D2E6_21_spg85
Decomposition
Cs5NaS4(ClO6)2 S8O CsNaS2O7 Na2SO4 CsCl
Computed at
2025-01-30 02:25:08
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: agm011133489).
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 agm011133489
data_agm011133489
_cell_length_a 13.03748
_cell_length_b 13.03748
_cell_length_c 6.03405
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1025.64271
_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 0.75034 0.55032 0.47166 1.00000
Cs2 Cs 0.94968 0.25034 0.47166 1.00000
Cs3 Cs 0.74966 0.94968 0.52834 1.00000
Cs4 Cs 0.24966 0.44968 0.47166 1.00000
Cs5 Cs 0.05032 0.74966 0.47166 1.00000
Cs6 Cs 0.44968 0.75034 0.52834 1.00000
Cs7 Cs 0.25034 0.05032 0.52834 1.00000
Cs8 Cs 0.55032 0.24966 0.52834 1.00000
Na1 Na 0.50000 0.00000 0.97437 1.00000
Na2 Na 0.50000 0.50000 0.00000 1.00000
Na3 Na 0.00000 0.50000 0.02563 1.00000
Na4 Na 0.00000 0.00000 0.00000 1.00000
S1 S 0.33428 0.25112 0.03349 1.00000
S2 S 0.75112 0.16572 0.03349 1.00000
S3 S 0.74888 0.33428 0.96651 1.00000
S4 S 0.83428 0.75112 0.96651 1.00000
S5 S 0.16572 0.24888 0.96651 1.00000
S6 S 0.66572 0.74888 0.03349 1.00000
S7 S 0.24888 0.83428 0.03349 1.00000
S8 S 0.25112 0.66572 0.96651 1.00000
Cl1 Cl 0.50000 0.00000 0.43693 1.00000
Cl2 Cl 0.50000 0.50000 0.50000 1.00000
Cl3 Cl 0.00000 0.50000 0.56307 1.00000
Cl4 Cl 0.00000 0.00000 0.50000 1.00000
O1 O 0.37024 0.34987 0.94356 1.00000
O2 O 0.34987 0.62976 0.05644 1.00000
O3 O 0.33908 0.87608 0.91669 1.00000
O4 O 0.15907 0.25607 0.72385 1.00000
O5 O 0.87608 0.66092 0.08331 1.00000
O6 O 0.16092 0.62392 0.08331 1.00000
O7 O 0.84987 0.12976 0.94356 1.00000
O8 O 0.74393 0.15907 0.27615 1.00000
O9 O 0.24393 0.65907 0.72385 1.00000
O10 O 0.65907 0.75607 0.27615 1.00000
O11 O 0.87024 0.84987 0.05644 1.00000
O12 O 0.62392 0.83908 0.91669 1.00000
O13 O 0.12976 0.15013 0.05644 1.00000
O14 O 0.62976 0.65013 0.94356 1.00000
O15 O 0.25607 0.84093 0.27615 1.00000
O16 O 0.15013 0.87024 0.94356 1.00000
O17 O 0.65013 0.37024 0.05644 1.00000
O18 O 0.34093 0.24393 0.27615 1.00000
O19 O 0.75607 0.34093 0.72385 1.00000
O20 O 0.66092 0.12392 0.91669 1.00000
O21 O 0.83908 0.37608 0.08331 1.00000
O22 O 0.84093 0.74393 0.72385 1.00000
O23 O 0.37608 0.16092 0.91669 1.00000
O24 O 0.12392 0.33908 0.08331 1.00000
