H9C3S2NO3
Alexandria ALEXAlex-ID: agm005276470 · Space group: P-1 (#2)
Basic Information
Formula
H9C3S2NO3
Alex-ID
agm005276470
Elements
5
Sites
72
Space group
P-1 (#2)
Crystal system
triclinic
Volume
803.32
ų
Cell a
6.3091
Å
Cell b
7.8390
Å
Cell c
16.7341
Å
α angle
89.32
°
β angle
89.31
°
γ angle
76.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H9C3S2NO3
H
36.00 · 50.0%
C
12.00 · 16.7%
S
8.00 · 11.1%
N
4.00 · 5.6%
O
12.00 · 16.7%
Energy & Stability
Energy above hull
0.2700
eV/atom
Formation energy
-0.6264
eV/atom
Corrected total energy
-396.7429
eV
Raw total energy
-383.0077
eV
Electronic Structure
Indirect band gap
5.5947
eV
Direct band gap
5.5947
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2037
μB
Additional Information
Prototype ID
AB2C3D3E9_12_spg2
Decomposition
H5CNO3 H2O H8S5N2 C
Computed at
2024-10-18 11:40:23
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: agm005276470).
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 agm005276470
data_agm005276470
_cell_length_a 6.30907
_cell_length_b 7.83899
_cell_length_c 16.73407
_cell_angle_alpha 89.32369
_cell_angle_beta 89.31011
_cell_angle_gamma 76.11019
_cell_volume 803.31976
_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 0.64776 0.24989 0.35339 1.00000
H2 H 0.35224 0.75011 0.64661 1.00000
H3 H 0.70236 0.29944 0.45519 1.00000
H4 H 0.29764 0.70056 0.54481 1.00000
H5 H 0.68453 0.07950 0.42896 1.00000
H6 H 0.31547 0.92050 0.57104 1.00000
H7 H 0.82165 0.58850 0.36361 1.00000
H8 H 0.17835 0.41150 0.63639 1.00000
H9 H 0.89597 0.61864 0.25999 1.00000
H10 H 0.10403 0.38136 0.74001 1.00000
H11 H 0.96886 0.40252 0.30599 1.00000
H12 H 0.03114 0.59748 0.69401 1.00000
H13 H 0.01766 0.82438 0.42169 1.00000
H14 H 0.98234 0.17562 0.57831 1.00000
H15 H 0.29399 0.82935 0.39232 1.00000
H16 H 0.70601 0.17065 0.60768 1.00000
H17 H 0.07667 0.87936 0.31984 1.00000
H18 H 0.92333 0.12064 0.68016 1.00000
H19 H 0.31701 0.07204 0.13941 1.00000
H20 H 0.68299 0.92796 0.86059 1.00000
H21 H 0.46511 0.88010 0.19384 1.00000
H22 H 0.53489 0.11990 0.80616 1.00000
H23 H 0.39078 0.09091 0.24315 1.00000
H24 H 0.60922 0.90909 0.75685 1.00000
H25 H 0.51069 0.31647 0.08452 1.00000
H26 H 0.48931 0.68353 0.91548 1.00000
H27 H 0.56863 0.36022 0.18682 1.00000
H28 H 0.43137 0.63978 0.81318 1.00000
H29 H 0.78619 0.31993 0.11290 1.00000
H30 H 0.21381 0.68007 0.88710 1.00000
H31 H 0.14227 0.73702 0.14331 1.00000
H32 H 0.85773 0.26298 0.85669 1.00000
H33 H 0.18290 0.57505 0.06538 1.00000
H34 H 0.81710 0.42495 0.93462 1.00000
H35 H 0.20108 0.79782 0.04235 1.00000
H36 H 0.79892 0.20218 0.95765 1.00000
C1 C 0.62478 0.22053 0.41660 1.00000
C2 C 0.37522 0.77947 0.58340 1.00000
C3 C 0.94161 0.54422 0.31564 1.00000
C4 C 0.05839 0.45578 0.68436 1.00000
C5 C 0.13962 0.80246 0.37332 1.00000
C6 C 0.86038 0.19754 0.62668 1.00000
C7 C 0.43695 0.02290 0.18629 1.00000
C8 C 0.56305 0.97710 0.81371 1.00000
C9 C 0.63249 0.28950 0.13209 1.00000
C10 C 0.36751 0.71050 0.86791 1.00000
C11 C 0.12211 0.71464 0.07965 1.00000
C12 C 0.87789 0.28536 0.92035 1.00000
S1 S 0.34053 0.27328 0.43887 1.00000
S2 S 0.65947 0.72672 0.56113 1.00000
S3 S 0.19723 0.57807 0.34756 1.00000
S4 S 0.80277 0.42193 0.65244 1.00000
S5 S 0.69189 0.06208 0.15404 1.00000
S6 S 0.30811 0.93792 0.84596 1.00000
S7 S 0.83894 0.76892 0.05753 1.00000
S8 S 0.16106 0.23108 0.94247 1.00000
N1 N 0.26173 0.48607 0.43044 1.00000
N2 N 0.73827 0.51393 0.56956 1.00000
N3 N 0.75763 0.98049 0.06955 1.00000
N4 N 0.24237 0.01951 0.93045 1.00000
O1 O 0.31599 0.23203 0.52299 1.00000
O2 O 0.68401 0.76797 0.47701 1.00000
O3 O 0.23400 0.18381 0.38114 1.00000
O4 O 0.76600 0.81619 0.61886 1.00000
O5 O 0.35252 0.54181 0.28070 1.00000
O6 O 0.64748 0.45819 0.71930 1.00000
O7 O 0.84703 0.01798 0.21970 1.00000
O8 O 0.15297 0.98202 0.78030 1.00000
O9 O 0.81868 0.73815 0.97266 1.00000
O10 O 0.18132 0.26185 0.02734 1.00000
O11 O 0.73017 0.67204 0.11318 1.00000
O12 O 0.26983 0.32796 0.88682 1.00000
