K6ZrH8S5O24
Alexandria ALEXAlex-ID: agm006312554 · Space group: P2_1 (#4)
Basic Information
Formula
K6ZrH8S5O24
Alex-ID
agm006312554
Elements
5
Sites
88
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
1,243.81
ų
Cell a
12.4246
Å
Cell b
8.9663
Å
Cell c
11.3255
Å
α angle
80.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6ZrH8S5O24
K
12.00 · 13.6%
Zr
2.00 · 2.3%
H
16.00 · 18.2%
S
10.00 · 11.4%
O
48.00 · 54.5%
Energy & Stability
Energy above hull
0.0107
eV/atom
Formation energy
-2.1382
eV/atom
Corrected total energy
-549.5909
eV
Raw total energy
-509.2465
eV
Electronic Structure
Indirect band gap
3.5975
eV
Direct band gap
3.5975
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2363
μB
Additional Information
Prototype ID
AB5C6D8E24_0_spg4
Decomposition
KHSO4 H2O K2SO4 ZrO2
Computed at
2024-06-24 12:00:58.737526
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: agm006312554).
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 agm006312554
data_agm006312554
_cell_length_a 12.42461
_cell_length_b 8.96626
_cell_length_c 11.32549
_cell_angle_alpha 80.34310
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1243.80654
_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 0.17808 0.93383 0.48970 1.00000
K2 K 0.67808 0.06617 0.51030 1.00000
K3 K 0.83622 0.46874 0.00185 1.00000
K4 K 0.33622 0.53126 0.99815 1.00000
K5 K 0.52396 0.40939 0.53115 1.00000
K6 K 0.02396 0.59061 0.46885 1.00000
K7 K 0.05597 0.79475 0.96012 1.00000
K8 K 0.55597 0.20525 0.03988 1.00000
K9 K 0.17111 0.30611 0.24766 1.00000
K10 K 0.67111 0.69389 0.75234 1.00000
K11 K 0.42107 0.03052 0.78144 1.00000
K12 K 0.92107 0.96948 0.21856 1.00000
Zr1 Zr 0.49134 0.78555 0.27653 1.00000
Zr2 Zr 0.99134 0.21445 0.72347 1.00000
H1 H 0.82991 0.43249 0.64139 1.00000
H2 H 0.32991 0.56751 0.35861 1.00000
H3 H 0.90966 0.53212 0.71166 1.00000
H4 H 0.40966 0.46788 0.28834 1.00000
H5 H 0.33471 0.00150 0.06787 1.00000
H6 H 0.83471 0.99850 0.93213 1.00000
H7 H 0.78135 0.85288 0.00382 1.00000
H8 H 0.28135 0.14712 0.99618 1.00000
H9 H 0.95571 0.51881 0.21947 1.00000
H10 H 0.45571 0.48119 0.78053 1.00000
H11 H 0.87447 0.64776 0.20476 1.00000
H12 H 0.37447 0.35224 0.79524 1.00000
H13 H 0.24901 0.70153 0.74467 1.00000
H14 H 0.74901 0.29847 0.25533 1.00000
H15 H 0.16699 0.56909 0.77884 1.00000
H16 H 0.66699 0.43091 0.22116 1.00000
S1 S 0.70303 0.70658 0.38721 1.00000
S2 S 0.20303 0.29342 0.61279 1.00000
S3 S 0.21641 0.75849 0.21901 1.00000
S4 S 0.71641 0.24151 0.78099 1.00000
S5 S 0.44323 0.77644 0.59252 1.00000
S6 S 0.94323 0.22356 0.40748 1.00000
S7 S 0.42317 0.15387 0.31508 1.00000
S8 S 0.92317 0.84613 0.68492 1.00000
S9 S 0.56524 0.74731 0.03508 1.00000
S10 S 0.06524 0.25269 0.96492 1.00000
O1 O 0.62210 0.61017 0.32976 1.00000
O2 O 0.12210 0.38983 0.67024 1.00000
O3 O 0.64722 0.85975 0.35828 1.00000
O4 O 0.14722 0.14025 0.64172 1.00000
O5 O 0.71061 0.65042 0.51514 1.00000
O6 O 0.21061 0.34958 0.48486 1.00000
O7 O 0.80820 0.71289 0.32701 1.00000
O8 O 0.30820 0.28711 0.67299 1.00000
O9 O 0.33156 0.82546 0.20012 1.00000
O10 O 0.83156 0.17454 0.79988 1.00000
O11 O 0.20733 0.69149 0.34802 1.00000
O12 O 0.70733 0.30851 0.65198 1.00000
O13 O 0.13986 0.88284 0.18400 1.00000
O14 O 0.63986 0.11716 0.81600 1.00000
O15 O 0.20522 0.63960 0.14336 1.00000
O16 O 0.70522 0.36040 0.85664 1.00000
O17 O 0.43719 0.77799 0.45733 1.00000
O18 O 0.93719 0.22201 0.54267 1.00000
O19 O 0.52347 0.88753 0.61805 1.00000
O20 O 0.02347 0.11247 0.38195 1.00000
O21 O 0.47540 0.62202 0.65004 1.00000
O22 O 0.97540 0.37798 0.34996 1.00000
O23 O 0.33511 0.81473 0.63381 1.00000
O24 O 0.83511 0.18527 0.36619 1.00000
O25 O 0.47988 0.03284 0.25626 1.00000
O26 O 0.97988 0.96716 0.74374 1.00000
O27 O 0.49040 0.18514 0.41518 1.00000
O28 O 0.99040 0.81486 0.58482 1.00000
O29 O 0.41484 0.29353 0.22101 1.00000
O30 O 0.91484 0.70647 0.77899 1.00000
O31 O 0.31510 0.10012 0.35315 1.00000
O32 O 0.81510 0.89988 0.64685 1.00000
O33 O 0.57025 0.88210 0.10187 1.00000
O34 O 0.07025 0.11790 0.89813 1.00000
O35 O 0.50683 0.63299 0.12669 1.00000
O36 O 0.00683 0.36701 0.87331 1.00000
O37 O 0.50166 0.78030 0.92467 1.00000
O38 O 0.00166 0.21970 0.07533 1.00000
O39 O 0.67504 0.69802 0.01072 1.00000
O40 O 0.17504 0.30198 0.98928 1.00000
O41 O 0.40599 0.55096 0.33695 1.00000
O42 O 0.90599 0.44904 0.66305 1.00000
O43 O 0.84343 0.92090 0.00382 1.00000
O44 O 0.34343 0.07910 0.99618 1.00000
O45 O 0.93502 0.60959 0.16198 1.00000
O46 O 0.43502 0.39041 0.83802 1.00000
O47 O 0.20346 0.65043 0.81089 1.00000
O48 O 0.70346 0.34957 0.18911 1.00000
