KH8SNO6
Alexandria ALEXAlex-ID: agm006334029 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
KH8SNO6
Alex-ID
agm006334029
Elements
5
Sites
68
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
734.58
ų
Cell a
7.0211
Å
Cell b
7.8804
Å
Cell c
13.2766
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KH8SNO6
K
4.00 · 5.9%
H
32.00 · 47.1%
S
4.00 · 5.9%
N
4.00 · 5.9%
O
24.00 · 35.3%
Energy & Stability
Energy above hull
0.0130
eV/atom
Formation energy
-1.5011
eV/atom
Corrected total energy
-377.4739
eV
Raw total energy
-357.9651
eV
Electronic Structure
Indirect band gap
5.0045
eV
Direct band gap
5.0139
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7654
μB
Additional Information
Prototype ID
ABCD6E8_0_spg19
Decomposition
H8S(NO2)2 H2O K2SO4
Computed at
2024-07-21 15:11:52.557157
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: agm006334029).
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 agm006334029
data_agm006334029
_cell_length_a 7.02110
_cell_length_b 7.88039
_cell_length_c 13.27659
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 734.57994
_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 0.54733 0.68004 0.98041 1.00000
K2 K 0.04733 0.81996 0.01959 1.00000
K3 K 0.45267 0.18004 0.51959 1.00000
K4 K 0.95267 0.31996 0.48041 1.00000
H1 H 0.25028 0.76037 0.79087 1.00000
H2 H 0.75028 0.73963 0.20913 1.00000
H3 H 0.74972 0.26037 0.70913 1.00000
H4 H 0.24972 0.23963 0.29087 1.00000
H5 H 0.17630 0.59011 0.84124 1.00000
H6 H 0.67630 0.90989 0.15876 1.00000
H7 H 0.82370 0.09011 0.65876 1.00000
H8 H 0.32370 0.40989 0.34124 1.00000
H9 H 0.20372 0.50972 0.61478 1.00000
H10 H 0.70372 0.99028 0.38522 1.00000
H11 H 0.79628 0.00972 0.88522 1.00000
H12 H 0.29628 0.49028 0.11478 1.00000
H13 H 0.84932 0.87857 0.80261 1.00000
H14 H 0.34932 0.62143 0.19739 1.00000
H15 H 0.15068 0.37857 0.69739 1.00000
H16 H 0.65068 0.12143 0.30261 1.00000
H17 H 0.74265 0.74595 0.65751 1.00000
H18 H 0.24265 0.75405 0.34249 1.00000
H19 H 0.25735 0.24595 0.84249 1.00000
H20 H 0.75735 0.25405 0.15751 1.00000
H21 H 0.63809 0.58041 0.71764 1.00000
H22 H 0.13809 0.91959 0.28236 1.00000
H23 H 0.36191 0.08041 0.78236 1.00000
H24 H 0.86191 0.41959 0.21764 1.00000
H25 H 0.61584 0.60162 0.58993 1.00000
H26 H 0.11584 0.89838 0.41007 1.00000
H27 H 0.38416 0.10162 0.91007 1.00000
H28 H 0.88416 0.39838 0.08993 1.00000
H29 H 0.50130 0.73932 0.66790 1.00000
H30 H 0.00130 0.76068 0.33210 1.00000
H31 H 0.49870 0.23932 0.83210 1.00000
H32 H 0.99870 0.26068 0.16790 1.00000
S1 S 0.11836 0.86614 0.61088 1.00000
S2 S 0.61836 0.63386 0.38912 1.00000
S3 S 0.88164 0.36614 0.88912 1.00000
S4 S 0.38164 0.13386 0.11088 1.00000
N1 N 0.12356 0.83401 0.34090 1.00000
N2 N 0.62356 0.66599 0.65910 1.00000
N3 N 0.87644 0.33401 0.15910 1.00000
N4 N 0.37644 0.16599 0.84090 1.00000
O1 O 0.28753 0.88888 0.67956 1.00000
O2 O 0.78753 0.61112 0.32044 1.00000
O3 O 0.71247 0.38888 0.82044 1.00000
O4 O 0.21247 0.11112 0.17956 1.00000
O5 O 0.93893 0.88987 0.67158 1.00000
O6 O 0.43893 0.61013 0.32842 1.00000
O7 O 0.06107 0.38987 0.82842 1.00000
O8 O 0.56107 0.11013 0.17158 1.00000
O9 O 0.11908 0.69411 0.56576 1.00000
O10 O 0.61908 0.80589 0.43424 1.00000
O11 O 0.88092 0.19411 0.93424 1.00000
O12 O 0.38092 0.30589 0.06576 1.00000
O13 O 0.37561 0.00413 0.02922 1.00000
O14 O 0.87561 0.49587 0.97078 1.00000
O15 O 0.62439 0.50413 0.47078 1.00000
O16 O 0.12439 0.99587 0.52922 1.00000
O17 O 0.74894 0.80454 0.14545 1.00000
O18 O 0.24894 0.69546 0.85455 1.00000
O19 O 0.25106 0.30454 0.35455 1.00000
O20 O 0.75106 0.19546 0.64545 1.00000
O21 O 0.77208 0.89064 0.86404 1.00000
O22 O 0.27208 0.60936 0.13596 1.00000
O23 O 0.22792 0.39064 0.63596 1.00000
O24 O 0.72792 0.10936 0.36404 1.00000
