H7C2SN4Cl
Alexandria ALEXAlex-ID: agm005284824 · Space group: P2_1/c (#14)
Basic Information
Formula
H7C2SN4Cl
Alex-ID
agm005284824
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
735.52
ų
Cell a
6.7171
Å
Cell b
7.3668
Å
Cell c
14.8683
Å
α angle
90.00
°
β angle
91.39
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C2SN4Cl
H
28.00 · 46.7%
C
8.00 · 13.3%
S
4.00 · 6.7%
N
16.00 · 26.7%
Cl
4.00 · 6.7%
Energy & Stability
Energy above hull
0.0369
eV/atom
Formation energy
-0.5534
eV/atom
Corrected total energy
-346.4710
eV
Raw total energy
-343.8172
eV
Electronic Structure
Indirect band gap
2.9908
eV
Direct band gap
3.0018
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E7_10_spg14
Decomposition
H7C3N6Cl CS14 H8S5N2 H4NCl C
Computed at
2024-10-05 10:20:03
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: agm005284824).
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 agm005284824
data_agm005284824
_cell_length_a 6.71712
_cell_length_b 7.36677
_cell_length_c 14.86834
_cell_angle_alpha 90.00000
_cell_angle_beta 91.38838
_cell_angle_gamma 90.00000
_cell_volume 735.52130
_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 0.16585 0.17197 0.40225 1.00000
H2 H 0.83415 0.82803 0.59775 1.00000
H3 H 0.83415 0.67197 0.09775 1.00000
H4 H 0.16585 0.32803 0.90225 1.00000
H5 H 0.46479 0.40984 0.15770 1.00000
H6 H 0.53521 0.59016 0.84230 1.00000
H7 H 0.53521 0.90984 0.34230 1.00000
H8 H 0.46479 0.09016 0.65774 1.00000
H9 H 0.09008 0.71669 0.10809 1.00000
H10 H 0.90992 0.28331 0.89191 1.00000
H11 H 0.90992 0.21669 0.39191 1.00000
H12 H 0.09008 0.78331 0.60809 1.00000
H13 H 0.73128 0.20134 0.01464 1.00000
H14 H 0.26872 0.79866 0.98536 1.00000
H15 H 0.26872 0.70134 0.48536 1.00000
H16 H 0.73128 0.29866 0.51464 1.00000
H17 H 0.32281 0.30274 0.02862 1.00000
H18 H 0.67719 0.69726 0.97138 1.00000
H19 H 0.67719 0.80274 0.47138 1.00000
H20 H 0.32281 0.19726 0.52862 1.00000
H21 H 0.44978 0.27241 0.25474 1.00000
H22 H 0.55022 0.72759 0.74526 1.00000
H23 H 0.55022 0.77241 0.24526 1.00000
H24 H 0.44978 0.22759 0.75474 1.00000
H25 H 0.13233 0.64074 0.38270 1.00000
H26 H 0.86767 0.35926 0.61730 1.00000
H27 H 0.86767 0.14074 0.11730 1.00000
H28 H 0.13233 0.85926 0.88270 1.00000
C1 C 0.02860 0.24789 0.01745 1.00000
C2 C 0.97140 0.75211 0.98255 1.00000
C3 C 0.97140 0.74789 0.48255 1.00000
C4 C 0.02860 0.25211 0.51745 1.00000
C5 C 0.24311 0.21622 0.15631 1.00000
C6 C 0.75689 0.78378 0.84369 1.00000
C7 C 0.75689 0.71622 0.34369 1.00000
C8 C 0.24311 0.28378 0.65631 1.00000
S1 S 0.10530 0.07351 0.21707 1.00000
S2 S 0.89470 0.92649 0.78293 1.00000
S3 S 0.89470 0.57351 0.28293 1.00000
S4 S 0.10530 0.42649 0.71707 1.00000
N1 N 0.20420 0.25780 0.06595 1.00000
N2 N 0.79580 0.74220 0.93405 1.00000
N3 N 0.79580 0.75780 0.43405 1.00000
N4 N 0.20420 0.24220 0.56595 1.00000
N5 N 0.40876 0.29652 0.18887 1.00000
N6 N 0.59124 0.70348 0.81113 1.00000
N7 N 0.59124 0.79652 0.31113 1.00000
N8 N 0.40876 0.20348 0.68887 1.00000
N9 N 0.03258 0.19582 0.43224 1.00000
N10 N 0.96742 0.80418 0.56776 1.00000
N11 N 0.96742 0.69582 0.06776 1.00000
N12 N 0.03258 0.30418 0.93224 1.00000
N13 N 0.13939 0.69106 0.44718 1.00000
N14 N 0.86061 0.30894 0.55282 1.00000
N15 N 0.86061 0.19106 0.05282 1.00000
N16 N 0.13939 0.80894 0.94718 1.00000
Cl1 Cl 0.51825 0.19638 0.40687 1.00000
Cl2 Cl 0.48175 0.80362 0.59313 1.00000
Cl3 Cl 0.48175 0.69638 0.09313 1.00000
Cl4 Cl 0.51825 0.30362 0.90687 1.00000
