H7C2SN5O3
Alexandria ALEXAlex-ID: agm005232156 · Space group: P2_1/c (#14)
Basic Information
Formula
H7C2SN5O3
Alex-ID
agm005232156
Elements
5
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
835.06
ų
Cell a
8.5577
Å
Cell b
10.6741
Å
Cell c
10.1910
Å
α angle
116.23
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C2SN5O3
H
28.00 · 38.9%
C
8.00 · 11.1%
S
4.00 · 5.6%
N
20.00 · 27.8%
O
12.00 · 16.7%
Energy & Stability
Energy above hull
0.2195
eV/atom
Formation energy
-0.6362
eV/atom
Corrected total energy
-445.3659
eV
Raw total energy
-434.2845
eV
Electronic Structure
Indirect band gap
3.0394
eV
Direct band gap
3.0526
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2759
μB
Additional Information
Prototype ID
AB2C3D5E7_1_spg14
Decomposition
SN H8S(NO2)2 H3C3N5 HCNO N2
Computed at
2024-10-18 15:06:03
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: agm005232156).
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 agm005232156
data_agm005232156
_cell_length_a 8.55771
_cell_length_b 10.67406
_cell_length_c 10.19101
_cell_angle_alpha 116.22772
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 835.06111
_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 0.56105 0.47454 0.37877 1.00000
H2 H 0.43895 0.52546 0.62123 1.00000
H3 H 0.06105 0.02546 0.12123 1.00000
H4 H 0.93895 0.97454 0.87877 1.00000
H5 H 0.58812 0.88598 0.63279 1.00000
H6 H 0.41188 0.11402 0.36721 1.00000
H7 H 0.08812 0.61402 0.86721 1.00000
H8 H 0.91188 0.38598 0.13279 1.00000
H9 H 0.45206 0.91849 0.78034 1.00000
H10 H 0.54794 0.08151 0.21966 1.00000
H11 H 0.95206 0.58151 0.71966 1.00000
H12 H 0.04794 0.41849 0.28034 1.00000
H13 H 0.42382 0.57243 0.80938 1.00000
H14 H 0.57618 0.42757 0.19062 1.00000
H15 H 0.92382 0.92757 0.69062 1.00000
H16 H 0.07618 0.07243 0.30938 1.00000
H17 H 0.20512 0.30766 0.86462 1.00000
H18 H 0.79488 0.69234 0.13538 1.00000
H19 H 0.70512 0.19234 0.63538 1.00000
H20 H 0.29488 0.80766 0.36462 1.00000
H21 H 0.00631 0.30121 0.89896 1.00000
H22 H 0.99369 0.69879 0.10104 1.00000
H23 H 0.50631 0.19879 0.60104 1.00000
H24 H 0.49369 0.80121 0.39896 1.00000
H25 H 0.12080 0.84836 0.54851 1.00000
H26 H 0.87920 0.15164 0.45149 1.00000
H27 H 0.62080 0.65164 0.95149 1.00000
H28 H 0.37920 0.34836 0.04851 1.00000
C1 C 0.35731 0.86117 0.58078 1.00000
C2 C 0.64269 0.13883 0.41922 1.00000
C3 C 0.85731 0.63883 0.91922 1.00000
C4 C 0.14269 0.36117 0.08078 1.00000
C5 C 0.14768 0.92596 0.77186 1.00000
C6 C 0.85232 0.07404 0.22814 1.00000
C7 C 0.64768 0.57404 0.72814 1.00000
C8 C 0.35232 0.42596 0.27186 1.00000
S1 S 0.25601 0.95936 0.92225 1.00000
S2 S 0.74399 0.04064 0.07775 1.00000
S3 S 0.75601 0.54064 0.57775 1.00000
S4 S 0.24399 0.45936 0.42225 1.00000
N1 N 0.11867 0.31893 0.93847 1.00000
N2 N 0.88133 0.68107 0.06153 1.00000
N3 N 0.61867 0.18107 0.56153 1.00000
N4 N 0.38133 0.81893 0.43847 1.00000
N5 N 0.47685 0.88561 0.67118 1.00000
N6 N 0.52315 0.11439 0.32882 1.00000
N7 N 0.97685 0.61439 0.82882 1.00000
N8 N 0.02315 0.38561 0.17118 1.00000
N9 N 0.20518 0.87763 0.62955 1.00000
N10 N 0.79482 0.12237 0.37045 1.00000
N11 N 0.70518 0.62237 0.87045 1.00000
N12 N 0.29482 0.37763 0.12955 1.00000
N13 N 0.18217 0.18854 0.56913 1.00000
N14 N 0.81783 0.81146 0.43087 1.00000
N15 N 0.68217 0.31146 0.93087 1.00000
N16 N 0.31783 0.68854 0.06913 1.00000
N17 N 0.99331 0.94307 0.77974 1.00000
N18 N 0.00669 0.05693 0.22026 1.00000
N19 N 0.49331 0.55693 0.72026 1.00000
N20 N 0.50669 0.44307 0.27974 1.00000
O1 O 0.28739 0.24418 0.66491 1.00000
O2 O 0.71261 0.75582 0.33509 1.00000
O3 O 0.78739 0.25582 0.83509 1.00000
O4 O 0.21261 0.74418 0.16491 1.00000
O5 O 0.27825 0.60019 0.94001 1.00000
O6 O 0.72175 0.39981 0.05999 1.00000
O7 O 0.77825 0.89981 0.55999 1.00000
O8 O 0.22175 0.10019 0.44001 1.00000
O9 O 0.54000 0.28194 0.90032 1.00000
O10 O 0.46000 0.71806 0.09968 1.00000
O11 O 0.04000 0.21806 0.59968 1.00000
O12 O 0.96000 0.78194 0.40032 1.00000
