K2HS2NO7
Alexandria ALEXAlex-ID: agm006229217 · Space group: P2_1/c (#14)
Basic Information
Formula
K2HS2NO7
Alex-ID
agm006229217
Elements
5
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
836.70
ų
Cell a
10.1778
Å
Cell b
7.8747
Å
Cell c
11.1739
Å
α angle
69.11
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2HS2NO7
K
8.00 · 15.4%
H
4.00 · 7.7%
S
8.00 · 15.4%
N
4.00 · 7.7%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.1305
eV/atom
Formation energy
-1.8440
eV/atom
Corrected total energy
-321.3247
eV
Raw total energy
-296.3529
eV
Electronic Structure
Indirect band gap
5.3000
eV
Direct band gap
5.3000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D2E7_44_spg14
Decomposition
KHSO4 K2S2O7 SN K2SO4 N2
Computed at
2024-11-05 05:14:54
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: agm006229217).
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 agm006229217
data_agm006229217
_cell_length_a 10.17784
_cell_length_b 7.87471
_cell_length_c 11.17385
_cell_angle_alpha 69.11206
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 836.70055
_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 0.39653 0.33786 0.18124 1.00000
K2 K 0.89653 0.66214 0.31876 1.00000
K3 K 0.60347 0.66214 0.81876 1.00000
K4 K 0.10347 0.33786 0.68124 1.00000
K5 K 0.24023 0.94520 0.01703 1.00000
K6 K 0.74023 0.05480 0.48297 1.00000
K7 K 0.75977 0.05480 0.98297 1.00000
K8 K 0.25977 0.94520 0.51703 1.00000
H1 H 0.55486 0.65402 0.42552 1.00000
H2 H 0.05486 0.34598 0.07448 1.00000
H3 H 0.44514 0.34598 0.57448 1.00000
H4 H 0.94514 0.65402 0.92552 1.00000
S1 S 0.26156 0.55417 0.36850 1.00000
S2 S 0.76156 0.44583 0.13150 1.00000
S3 S 0.73844 0.44583 0.63150 1.00000
S4 S 0.23844 0.55417 0.86850 1.00000
S5 S 0.53861 0.91771 0.26422 1.00000
S6 S 0.03861 0.08229 0.23578 1.00000
S7 S 0.46139 0.08229 0.73578 1.00000
S8 S 0.96139 0.91771 0.76422 1.00000
N1 N 0.49298 0.69572 0.34651 1.00000
N2 N 0.99298 0.30428 0.15349 1.00000
N3 N 0.50702 0.30428 0.65349 1.00000
N4 N 0.00702 0.69572 0.84651 1.00000
O1 O 0.36359 0.69740 0.40241 1.00000
O2 O 0.86359 0.30260 0.09759 1.00000
O3 O 0.63641 0.30260 0.59759 1.00000
O4 O 0.13641 0.69740 0.90241 1.00000
O5 O 0.31951 0.37286 0.42964 1.00000
O6 O 0.81951 0.62714 0.07036 1.00000
O7 O 0.68049 0.62714 0.57036 1.00000
O8 O 0.18049 0.37286 0.92964 1.00000
O9 O 0.25345 0.61109 0.22960 1.00000
O10 O 0.75345 0.38891 0.27040 1.00000
O11 O 0.74655 0.38891 0.77040 1.00000
O12 O 0.24655 0.61109 0.72960 1.00000
O13 O 0.14417 0.58707 0.43216 1.00000
O14 O 0.64417 0.41293 0.06784 1.00000
O15 O 0.85583 0.41293 0.56784 1.00000
O16 O 0.35583 0.58707 0.93216 1.00000
O17 O 0.51546 0.02250 0.34823 1.00000
O18 O 0.01546 0.97750 0.15177 1.00000
O19 O 0.48454 0.97750 0.65177 1.00000
O20 O 0.98454 0.02250 0.84823 1.00000
O21 O 0.45890 0.98219 0.14815 1.00000
O22 O 0.95890 0.01781 0.35185 1.00000
O23 O 0.54110 0.01781 0.85185 1.00000
O24 O 0.04110 0.98219 0.64815 1.00000
O25 O 0.67794 0.89082 0.24307 1.00000
O26 O 0.17794 0.10918 0.25693 1.00000
O27 O 0.32206 0.10918 0.75693 1.00000
O28 O 0.82206 0.89082 0.74307 1.00000
