CsH24Ru(SO10)2
Alexandria ALEXAlex-ID: agm006233249 · Space group: Pa-3 (#205)
Basic Information
Formula
CsH24Ru(SO10)2
Alex-ID
agm006233249
Elements
5
Sites
192
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,974.45
ų
Cell a
12.5453
Å
Cell b
12.5453
Å
Cell c
12.5453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsH24Ru(SO10)2
Cs
4.00 · 2.1%
H
96.00 · 50.0%
Ru
4.00 · 2.1%
S
8.00 · 4.2%
O
80.00 · 41.7%
Energy & Stability
Energy above hull
0.0169
eV/atom
Formation energy
-1.5174
eV/atom
Corrected total energy
-1,072.5543
eV
Raw total energy
-1,011.0634
eV
Electronic Structure
Indirect band gap
0.6109
eV
Direct band gap
0.6109
eV
DOS at Fermi level
-0.7209
Total magnetisation
4.0265
μB
Additional Information
Prototype ID
ABC2D20E24_0_spg205
Decomposition
CsHSO4 H18SO12 H2O RuO2 Ru
Computed at
2023-11-05 04:10:22
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: agm006233249).
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 agm006233249
data_agm006233249
_cell_length_a 12.54533
_cell_length_b 12.54533
_cell_length_c 12.54533
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1974.45136
_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 0.00000 0.00000 0.50000 1.00000
Cs2 Cs 0.00000 0.50000 0.00000 1.00000
Cs3 Cs 0.50000 0.00000 0.00000 1.00000
Cs4 Cs 0.50000 0.50000 0.50000 1.00000
H1 H 0.22241 0.50741 0.23502 1.00000
H2 H 0.77759 0.00741 0.26498 1.00000
H3 H 0.27759 0.49259 0.73502 1.00000
H4 H 0.72241 0.99259 0.76498 1.00000
H5 H 0.23502 0.22241 0.50741 1.00000
H6 H 0.26498 0.77759 0.00741 1.00000
H7 H 0.73502 0.27759 0.49259 1.00000
H8 H 0.76498 0.72241 0.99259 1.00000
H9 H 0.50741 0.23502 0.22241 1.00000
H10 H 0.00741 0.26498 0.77759 1.00000
H11 H 0.49259 0.73502 0.27759 1.00000
H12 H 0.99259 0.76498 0.72241 1.00000
H13 H 0.77759 0.49259 0.76498 1.00000
H14 H 0.22241 0.99259 0.73502 1.00000
H15 H 0.72241 0.50741 0.26498 1.00000
H16 H 0.27759 0.00741 0.23502 1.00000
H17 H 0.76498 0.77759 0.49259 1.00000
H18 H 0.73502 0.22241 0.99259 1.00000
H19 H 0.26498 0.72241 0.50741 1.00000
H20 H 0.23502 0.27759 0.00741 1.00000
H21 H 0.49259 0.76498 0.77759 1.00000
H22 H 0.99259 0.73502 0.22241 1.00000
H23 H 0.50741 0.26498 0.72241 1.00000
H24 H 0.00741 0.23502 0.27759 1.00000
H25 H 0.18546 0.62636 0.22747 1.00000
H26 H 0.81454 0.12636 0.27253 1.00000
H27 H 0.31454 0.37364 0.72747 1.00000
H28 H 0.68546 0.87364 0.77253 1.00000
H29 H 0.22747 0.18546 0.62636 1.00000
H30 H 0.27253 0.81454 0.12636 1.00000
H31 H 0.72747 0.31454 0.37364 1.00000
H32 H 0.77253 0.68546 0.87364 1.00000
H33 H 0.62636 0.22747 0.18546 1.00000
H34 H 0.12636 0.27253 0.81454 1.00000
H35 H 0.37364 0.72747 0.31454 1.00000
H36 H 0.87364 0.77253 0.68546 1.00000
H37 H 0.81454 0.37364 0.77253 1.00000
H38 H 0.18546 0.87364 0.72747 1.00000
H39 H 0.68546 0.62636 0.27253 1.00000
H40 H 0.31454 0.12636 0.22747 1.00000
H41 H 0.77253 0.81454 0.37364 1.00000
H42 H 0.72747 0.18546 0.87364 1.00000
H43 H 0.27253 0.68546 0.62636 1.00000
H44 H 0.22747 0.31454 0.12636 1.00000
H45 H 0.37364 0.77253 0.81454 1.00000
H46 H 0.87364 0.72747 0.18546 1.00000
H47 H 0.62636 0.27253 0.68546 1.00000
H48 H 0.12636 0.22747 0.31454 1.00000
H49 H 0.47538 0.70879 0.93460 1.00000
H50 H 0.52462 0.20879 0.56540 1.00000
H51 H 0.02462 0.29121 0.43460 1.00000
H52 H 0.97538 0.79121 0.06540 1.00000
H53 H 0.93460 0.47538 0.70879 1.00000
H54 H 0.56540 0.52462 0.20879 1.00000
H55 H 0.43460 0.02462 0.29121 1.00000
H56 H 0.06540 0.97538 0.79121 1.00000
H57 H 0.70879 0.93460 0.47538 1.00000
H58 H 0.20879 0.56540 0.52462 1.00000
H59 H 0.29121 0.43460 0.02462 1.00000
H60 H 0.79121 0.06540 0.97538 1.00000
H61 H 0.52462 0.29121 0.06540 1.00000
H62 H 0.47538 0.79121 0.43460 1.00000
H63 H 0.97538 0.70879 0.56540 1.00000
H64 H 0.02462 0.20879 0.93460 1.00000
H65 H 0.06540 0.52462 0.29121 1.00000
H66 H 0.43460 0.47538 0.79121 1.00000
H67 H 0.56540 0.97538 0.70879 1.00000
H68 H 0.93460 0.02462 0.20879 1.00000
H69 H 0.29121 0.06540 0.52462 1.00000
H70 H 0.79121 0.43460 0.47538 1.00000
H71 H 0.70879 0.56540 0.97538 1.00000
H72 H 0.20879 0.93460 0.02462 1.00000
H73 H 0.52711 0.70514 0.05885 1.00000
H74 H 0.47289 0.20514 0.44115 1.00000
H75 H 0.97289 0.29486 0.55885 1.00000
H76 H 0.02711 0.79486 0.94115 1.00000
H77 H 0.05885 0.52711 0.70514 1.00000
H78 H 0.44115 0.47289 0.20514 1.00000
H79 H 0.55885 0.97289 0.29486 1.00000
H80 H 0.94115 0.02711 0.79486 1.00000
H81 H 0.70514 0.05885 0.52711 1.00000
H82 H 0.20514 0.44115 0.47289 1.00000
H83 H 0.29486 0.55885 0.97289 1.00000
H84 H 0.79486 0.94115 0.02711 1.00000
H85 H 0.47289 0.29486 0.94115 1.00000
H86 H 0.52711 0.79486 0.55885 1.00000
H87 H 0.02711 0.70514 0.44115 1.00000
H88 H 0.97289 0.20514 0.05885 1.00000
H89 H 0.94115 0.47289 0.29486 1.00000
H90 H 0.55885 0.52711 0.79486 1.00000
H91 H 0.44115 0.02711 0.70514 1.00000
H92 H 0.05885 0.97289 0.20514 1.00000
H93 H 0.29486 0.94115 0.47289 1.00000
H94 H 0.79486 0.55885 0.52711 1.00000
H95 H 0.70514 0.44115 0.02711 1.00000
H96 H 0.20514 0.05885 0.97289 1.00000
Ru1 Ru 0.50000 0.50000 0.00000 1.00000
Ru2 Ru 0.50000 0.00000 0.50000 1.00000
Ru3 Ru 0.00000 0.50000 0.50000 1.00000
Ru4 Ru 0.00000 0.00000 0.00000 1.00000
S1 S 0.17414 0.82586 0.32586 1.00000
S2 S 0.82586 0.32586 0.17414 1.00000
S3 S 0.32586 0.17414 0.82586 1.00000
S4 S 0.67414 0.67414 0.67414 1.00000
S5 S 0.82586 0.17414 0.67414 1.00000
S6 S 0.17414 0.67414 0.82586 1.00000
S7 S 0.67414 0.82586 0.17414 1.00000
S8 S 0.32586 0.32586 0.32586 1.00000
O1 O 0.24326 0.75674 0.25674 1.00000
O2 O 0.75674 0.25674 0.24326 1.00000
O3 O 0.25674 0.24326 0.75674 1.00000
O4 O 0.74326 0.74326 0.74326 1.00000
O5 O 0.75674 0.24326 0.74326 1.00000
O6 O 0.24326 0.74326 0.75674 1.00000
O7 O 0.74326 0.75674 0.24326 1.00000
O8 O 0.25674 0.25674 0.25674 1.00000
O9 O 0.06601 0.77723 0.33581 1.00000
O10 O 0.93399 0.27723 0.16419 1.00000
O11 O 0.43399 0.22277 0.83581 1.00000
O12 O 0.56601 0.72277 0.66419 1.00000
O13 O 0.33581 0.06601 0.77723 1.00000
O14 O 0.16419 0.93399 0.27723 1.00000
O15 O 0.83581 0.43399 0.22277 1.00000
O16 O 0.66419 0.56601 0.72277 1.00000
O17 O 0.77723 0.33581 0.06601 1.00000
O18 O 0.27723 0.16419 0.93399 1.00000
O19 O 0.22277 0.83581 0.43399 1.00000
O20 O 0.72277 0.66419 0.56601 1.00000
O21 O 0.93399 0.22277 0.66419 1.00000
O22 O 0.06601 0.72277 0.83581 1.00000
O23 O 0.56601 0.77723 0.16419 1.00000
O24 O 0.43399 0.27723 0.33581 1.00000
O25 O 0.66419 0.93399 0.22277 1.00000
O26 O 0.83581 0.06601 0.72277 1.00000
O27 O 0.16419 0.56601 0.77723 1.00000
O28 O 0.33581 0.43399 0.27723 1.00000
O29 O 0.22277 0.66419 0.93399 1.00000
O30 O 0.72277 0.83581 0.06601 1.00000
O31 O 0.77723 0.16419 0.56601 1.00000
O32 O 0.27723 0.33581 0.43399 1.00000
O33 O 0.16017 0.55246 0.21616 1.00000
O34 O 0.83983 0.05246 0.28384 1.00000
O35 O 0.33983 0.44754 0.71616 1.00000
O36 O 0.66017 0.94754 0.78384 1.00000
O37 O 0.21616 0.16017 0.55246 1.00000
O38 O 0.28384 0.83983 0.05246 1.00000
O39 O 0.71616 0.33983 0.44754 1.00000
O40 O 0.78384 0.66017 0.94754 1.00000
O41 O 0.55246 0.21616 0.16017 1.00000
O42 O 0.05246 0.28384 0.83983 1.00000
O43 O 0.44754 0.71616 0.33983 1.00000
O44 O 0.94754 0.78384 0.66017 1.00000
O45 O 0.83983 0.44754 0.78384 1.00000
O46 O 0.16017 0.94754 0.71616 1.00000
O47 O 0.66017 0.55246 0.28384 1.00000
O48 O 0.33983 0.05246 0.21616 1.00000
O49 O 0.78384 0.83983 0.44754 1.00000
O50 O 0.71616 0.16017 0.94754 1.00000
O51 O 0.28384 0.66017 0.55246 1.00000
O52 O 0.21616 0.33983 0.05246 1.00000
O53 O 0.44754 0.78384 0.83983 1.00000
O54 O 0.94754 0.71616 0.16017 1.00000
O55 O 0.55246 0.28384 0.66017 1.00000
O56 O 0.05246 0.21616 0.33983 1.00000
O57 O 0.49661 0.66296 0.99877 1.00000
O58 O 0.50339 0.16296 0.50123 1.00000
O59 O 0.00339 0.33704 0.49877 1.00000
O60 O 0.99661 0.83704 0.00123 1.00000
O61 O 0.99877 0.49661 0.66296 1.00000
O62 O 0.50123 0.50339 0.16296 1.00000
O63 O 0.49877 0.00339 0.33704 1.00000
O64 O 0.00123 0.99661 0.83704 1.00000
O65 O 0.66296 0.99877 0.49661 1.00000
O66 O 0.16296 0.50123 0.50339 1.00000
O67 O 0.33704 0.49877 0.00339 1.00000
O68 O 0.83704 0.00123 0.99661 1.00000
O69 O 0.50339 0.33704 0.00123 1.00000
O70 O 0.49661 0.83704 0.49877 1.00000
O71 O 0.99661 0.66296 0.50123 1.00000
O72 O 0.00339 0.16296 0.99877 1.00000
O73 O 0.00123 0.50339 0.33704 1.00000
O74 O 0.49877 0.49661 0.83704 1.00000
O75 O 0.50123 0.99661 0.66296 1.00000
O76 O 0.99877 0.00339 0.16296 1.00000
O77 O 0.33704 0.00123 0.50339 1.00000
O78 O 0.83704 0.49877 0.49661 1.00000
O79 O 0.66296 0.50123 0.99661 1.00000
O80 O 0.16296 0.99877 0.00339 1.00000
