KHS2O7
Alexandria ALEXAlex-ID: agm005241053 · Space group: P2_1/c (#14)
Basic Information
Formula
KHS2O7
Alex-ID
agm005241053
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
655.40
ų
Cell a
7.4975
Å
Cell b
10.8417
Å
Cell c
8.5831
Å
α angle
90.00
°
β angle
110.05
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KHS2O7
K
4.00 · 9.1%
H
4.00 · 9.1%
S
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0001
eV/atom
Corrected total energy
-277.2211
eV
Raw total energy
-252.2493
eV
Electronic Structure
Indirect band gap
5.3044
eV
Direct band gap
5.3202
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0323
μB
Additional Information
Prototype ID
ABC2D7_108_spg14
Decomposition
KHS2O7
Computed at
2024-10-05 18:28:16
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: agm005241053).
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 agm005241053
data_agm005241053
_cell_length_a 7.49749
_cell_length_b 10.84169
_cell_length_c 8.58313
_cell_angle_alpha 90.00000
_cell_angle_beta 110.04903
_cell_angle_gamma 90.00000
_cell_volume 655.40327
_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 0.34978 0.79372 0.95882 1.00000
K2 K 0.65022 0.29372 0.54118 1.00000
K3 K 0.65022 0.20628 0.04118 1.00000
K4 K 0.34978 0.70628 0.45882 1.00000
H1 H 0.09877 0.05445 0.29349 1.00000
H2 H 0.90123 0.55445 0.20651 1.00000
H3 H 0.90123 0.94555 0.70651 1.00000
H4 H 0.09877 0.44555 0.79349 1.00000
S1 S 0.90393 0.90490 0.17731 1.00000
S2 S 0.09607 0.40490 0.32269 1.00000
S3 S 0.09607 0.09510 0.82269 1.00000
S4 S 0.90393 0.59510 0.67731 1.00000
S5 S 0.67017 0.94439 0.38491 1.00000
S6 S 0.32983 0.44439 0.11509 1.00000
S7 S 0.32983 0.05561 0.61509 1.00000
S8 S 0.67017 0.55561 0.88491 1.00000
O1 O 0.97671 0.04037 0.19154 1.00000
O2 O 0.02329 0.54037 0.30846 1.00000
O3 O 0.02329 0.95963 0.80846 1.00000
O4 O 0.97671 0.45963 0.69154 1.00000
O5 O 0.05318 0.81921 0.18628 1.00000
O6 O 0.94682 0.31921 0.31372 1.00000
O7 O 0.94682 0.18079 0.81372 1.00000
O8 O 0.05318 0.68079 0.68628 1.00000
O9 O 0.86550 0.88183 0.34871 1.00000
O10 O 0.13450 0.38183 0.15129 1.00000
O11 O 0.13450 0.11817 0.65129 1.00000
O12 O 0.86550 0.61817 0.84871 1.00000
O13 O 0.51068 0.87218 0.28258 1.00000
O14 O 0.48932 0.37218 0.21742 1.00000
O15 O 0.48932 0.12782 0.71742 1.00000
O16 O 0.51068 0.62782 0.78258 1.00000
O17 O 0.67201 0.07398 0.34475 1.00000
O18 O 0.32799 0.57398 0.15525 1.00000
O19 O 0.32799 0.92602 0.65525 1.00000
O20 O 0.67201 0.42602 0.84475 1.00000
O21 O 0.72381 0.91533 0.56147 1.00000
O22 O 0.27619 0.41533 0.93853 1.00000
O23 O 0.27619 0.08467 0.43853 1.00000
O24 O 0.72381 0.58467 0.06147 1.00000
O25 O 0.72842 0.90332 0.03978 1.00000
O26 O 0.27158 0.40332 0.46022 1.00000
O27 O 0.27158 0.09668 0.96022 1.00000
O28 O 0.72842 0.59668 0.53978 1.00000
