H12C5S2N2O5
Alexandria ALEXAlex-ID: agm005259790 · Space group: P-1 (#2)
Basic Information
Formula
H12C5S2N2O5
Alex-ID
agm005259790
Elements
5
Sites
52
Space group
P-1 (#2)
Crystal system
triclinic
Volume
583.45
ų
Cell a
6.1795
Å
Cell b
7.4772
Å
Cell c
13.0074
Å
α angle
103.63
°
β angle
88.92
°
γ angle
92.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H12C5S2N2O5
H
24.00 · 46.2%
C
10.00 · 19.2%
S
4.00 · 7.7%
N
4.00 · 7.7%
O
10.00 · 19.2%
Energy & Stability
Energy above hull
0.2437
eV/atom
Formation energy
-0.6928
eV/atom
Corrected total energy
-303.9196
eV
Raw total energy
-294.2428
eV
Electronic Structure
Indirect band gap
4.3492
eV
Direct band gap
4.3671
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C5D5E12_0_spg2
Decomposition
H5CNO3 H2O H8S5N2 C
Computed at
2023-06-10 05:59:55.283395
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: agm005259790).
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 agm005259790
data_agm005259790
_cell_length_a 6.17950
_cell_length_b 7.47722
_cell_length_c 13.00736
_cell_angle_alpha 103.62818
_cell_angle_beta 88.91794
_cell_angle_gamma 92.63514
_cell_volume 583.45284
_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 0.58367 0.70947 0.24329 1.00000
H2 H 0.41633 0.29053 0.75671 1.00000
H3 H 0.46292 0.66896 0.11417 1.00000
H4 H 0.53708 0.33104 0.88583 1.00000
H5 H 0.44210 0.89097 0.20410 1.00000
H6 H 0.55790 0.10903 0.79590 1.00000
H7 H 0.80340 0.24553 0.15751 1.00000
H8 H 0.19660 0.75447 0.84249 1.00000
H9 H 0.84754 0.42124 0.08382 1.00000
H10 H 0.15246 0.57876 0.91618 1.00000
H11 H 0.86581 0.18151 0.01716 1.00000
H12 H 0.13419 0.81849 0.98284 1.00000
H13 H 0.32726 0.30000 0.53499 1.00000
H14 H 0.67274 0.70000 0.46501 1.00000
H15 H 0.31766 0.07637 0.44617 1.00000
H16 H 0.68234 0.92363 0.55383 1.00000
H17 H 0.53598 0.23984 0.43815 1.00000
H18 H 0.46402 0.76016 0.56185 1.00000
H19 H 0.96751 0.10998 0.33706 1.00000
H20 H 0.03249 0.89002 0.66294 1.00000
H21 H 0.95223 0.27072 0.46212 1.00000
H22 H 0.04777 0.72928 0.53788 1.00000
H23 H 0.91856 0.34680 0.34376 1.00000
H24 H 0.08144 0.65320 0.65624 1.00000
C1 C 0.45073 0.74233 0.19737 1.00000
C2 C 0.54927 0.25767 0.80263 1.00000
C3 C 0.89135 0.28499 0.09184 1.00000
C4 C 0.10865 0.71501 0.90816 1.00000
C5 C 0.34601 0.38137 0.31265 1.00000
C6 C 0.65399 0.61863 0.68735 1.00000
C7 C 0.36299 0.22275 0.45395 1.00000
C8 C 0.63701 0.77725 0.54605 1.00000
C9 C 0.00580 0.25340 0.37952 1.00000
C10 C 0.99420 0.74660 0.62048 1.00000
S1 S 0.20259 0.67418 0.25008 1.00000
S2 S 0.79741 0.32582 0.74992 1.00000
S3 S 0.17313 0.29129 0.11509 1.00000
S4 S 0.82687 0.70871 0.88491 1.00000
N1 N 0.20554 0.44100 0.23709 1.00000
N2 N 0.79446 0.55900 0.76291 1.00000
N3 N 0.23911 0.29316 0.37844 1.00000
N4 N 0.76089 0.70684 0.62156 1.00000
O1 O 0.19782 0.74963 0.36314 1.00000
O2 O 0.80218 0.25037 0.63686 1.00000
O3 O 0.02596 0.70268 0.18565 1.00000
O4 O 0.97404 0.29732 0.81435 1.00000
O5 O 0.23423 0.11621 0.13210 1.00000
O6 O 0.76577 0.88379 0.86790 1.00000
O7 O 0.28681 0.36847 0.03657 1.00000
O8 O 0.71319 0.63153 0.96343 1.00000
O9 O 0.54323 0.41743 0.31236 1.00000
O10 O 0.45677 0.58257 0.68764 1.00000
