H6C3S(NO)2
Alexandria ALEXAlex-ID: agm005238246 · Space group: P2_1/c (#14)
Basic Information
Formula
H6C3S(NO)2
Alex-ID
agm005238246
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
638.23
ų
Cell a
11.2265
Å
Cell b
5.2035
Å
Cell c
14.5814
Å
α angle
90.00
°
β angle
131.47
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H6C3S(NO)2
H
24.00 · 42.9%
C
12.00 · 21.4%
S
4.00 · 7.1%
N
8.00 · 14.3%
O
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0944
eV/atom
Formation energy
-0.7092
eV/atom
Corrected total energy
-347.9520
eV
Raw total energy
-339.6798
eV
Electronic Structure
Indirect band gap
3.9869
eV
Direct band gap
3.9869
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E6_9_spg14
Decomposition
H6C(NO)2 CS14 C
Computed at
2024-10-05 07:49:53
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: agm005238246).
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 agm005238246
data_agm005238246
_cell_length_a 11.22649
_cell_length_b 5.20347
_cell_length_c 14.58143
_cell_angle_alpha 90.00000
_cell_angle_beta 131.47281
_cell_angle_gamma 90.00000
_cell_volume 638.22716
_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
H1 H 0.38646 0.60352 0.06081 1.00000
H2 H 0.38646 0.89648 0.56081 1.00000
H3 H 0.61354 0.39648 0.93919 1.00000
H4 H 0.61354 0.10352 0.43919 1.00000
H5 H 0.47470 0.77047 0.01276 1.00000
H6 H 0.47470 0.72953 0.51276 1.00000
H7 H 0.52530 0.22953 0.98724 1.00000
H8 H 0.52530 0.27047 0.48724 1.00000
H9 H 0.28468 0.19971 0.12051 1.00000
H10 H 0.28468 0.30029 0.62051 1.00000
H11 H 0.71532 0.80029 0.87949 1.00000
H12 H 0.71532 0.69971 0.37949 1.00000
H13 H 0.00780 0.52834 0.11656 1.00000
H14 H 0.00780 0.97166 0.61656 1.00000
H15 H 0.99220 0.47166 0.88344 1.00000
H16 H 0.99220 0.02834 0.38344 1.00000
H17 H 0.03403 0.67665 0.23985 1.00000
H18 H 0.03403 0.82335 0.73985 1.00000
H19 H 0.96597 0.32335 0.76015 1.00000
H20 H 0.96597 0.17665 0.26015 1.00000
H21 H 0.19650 0.50715 0.27107 1.00000
H22 H 0.19650 0.99285 0.77107 1.00000
H23 H 0.80350 0.49285 0.72893 1.00000
H24 H 0.80350 0.00715 0.22893 1.00000
C1 C 0.09230 0.62772 0.20454 1.00000
C2 C 0.09230 0.87228 0.70454 1.00000
C3 C 0.90770 0.37228 0.79546 1.00000
C4 C 0.90770 0.12772 0.29546 1.00000
C5 C 0.38258 0.00243 0.06371 1.00000
C6 C 0.38258 0.49757 0.56371 1.00000
C7 C 0.61742 0.99757 0.93629 1.00000
C8 C 0.61742 0.50243 0.43629 1.00000
C9 C 0.24583 0.81638 0.13223 1.00000
C10 C 0.24583 0.68362 0.63223 1.00000
C11 C 0.75417 0.18362 0.86777 1.00000
C12 C 0.75417 0.31638 0.36777 1.00000
S1 S 0.15139 0.92996 0.18542 1.00000
S2 S 0.15139 0.57004 0.68542 1.00000
S3 S 0.84861 0.07004 0.81458 1.00000
S4 S 0.84861 0.42996 0.31458 1.00000
N1 N 0.41542 0.77284 0.04440 1.00000
N2 N 0.41542 0.72716 0.54440 1.00000
N3 N 0.58458 0.22716 0.95560 1.00000
N4 N 0.58458 0.27284 0.45560 1.00000
N5 N 0.30304 0.01448 0.10842 1.00000
N6 N 0.30304 0.48552 0.60842 1.00000
N7 N 0.69696 0.98552 0.89158 1.00000
N8 N 0.69696 0.51448 0.39158 1.00000
O1 O 0.41736 0.21245 0.04448 1.00000
O2 O 0.41736 0.28755 0.54448 1.00000
O3 O 0.58264 0.78755 0.95552 1.00000
O4 O 0.58264 0.71245 0.45552 1.00000
O5 O 0.25699 0.58597 0.11826 1.00000
O6 O 0.25699 0.91403 0.61826 1.00000
O7 O 0.74301 0.41403 0.88174 1.00000
O8 O 0.74301 0.08597 0.38174 1.00000
