SnH12C6(S2N)2
Alexandria ALEXAlex-ID: agm005227936 · Space group: C2/c (#15)
Basic Information
Formula
SnH12C6(S2N)2
Alex-ID
agm005227936
Elements
5
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
724.86
ų
Cell a
7.9517
Å
Cell b
7.9517
Å
Cell c
12.9794
Å
α angle
77.59
°
β angle
77.59
°
γ angle
108.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SnH12C6(S2N)2
Sn
2.00 · 4.0%
H
24.00 · 48.0%
C
12.00 · 24.0%
S
8.00 · 16.0%
N
4.00 · 8.0%
Energy & Stability
Energy above hull
0.1418
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-277.3685
eV
Raw total energy
-272.0609
eV
Electronic Structure
Indirect band gap
2.8985
eV
Direct band gap
2.9116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D6E12_12_spg15
Decomposition
H8S5N2 H8SN2 H4C SnS2 C
Computed at
2023-06-10 05:32:03.965561
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: agm005227936).
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 agm005227936
data_agm005227936
_cell_length_a 7.95168
_cell_length_b 7.95168
_cell_length_c 12.97939
_cell_angle_alpha 77.58895
_cell_angle_beta 77.58895
_cell_angle_gamma 108.29172
_cell_volume 724.85630
_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
Sn1 Sn 0.47185 0.52815 0.25000 1.00000
Sn2 Sn 0.52815 0.47185 0.75000 1.00000
H1 H 0.25988 0.01363 0.62245 1.00000
H2 H 0.98637 0.74012 0.87755 1.00000
H3 H 0.74012 0.98637 0.37755 1.00000
H4 H 0.01363 0.25988 0.12245 1.00000
H5 H 0.03737 0.85218 0.63277 1.00000
H6 H 0.14782 0.96263 0.86723 1.00000
H7 H 0.96263 0.14782 0.36723 1.00000
H8 H 0.85218 0.03737 0.13277 1.00000
H9 H 0.22855 0.77768 0.62799 1.00000
H10 H 0.22232 0.77145 0.87201 1.00000
H11 H 0.77145 0.22232 0.37201 1.00000
H12 H 0.77768 0.22855 0.12799 1.00000
H13 H 0.23339 0.83556 0.34324 1.00000
H14 H 0.16444 0.76661 0.15676 1.00000
H15 H 0.76661 0.16444 0.65676 1.00000
H16 H 0.83556 0.23339 0.84324 1.00000
H17 H 0.22712 0.68259 0.46861 1.00000
H18 H 0.31741 0.77288 0.03139 1.00000
H19 H 0.77288 0.31741 0.53139 1.00000
H20 H 0.68259 0.22712 0.96861 1.00000
H21 H 0.02449 0.73089 0.45761 1.00000
H22 H 0.26911 0.97551 0.04239 1.00000
H23 H 0.97551 0.26911 0.54239 1.00000
H24 H 0.73089 0.02449 0.95761 1.00000
C1 C 0.32764 0.12385 0.41131 1.00000
C2 C 0.87615 0.67236 0.08869 1.00000
C3 C 0.67236 0.87615 0.58869 1.00000
C4 C 0.12385 0.32764 0.91131 1.00000
C5 C 0.18873 0.89488 0.59716 1.00000
C6 C 0.10512 0.81127 0.90284 1.00000
C7 C 0.81127 0.10512 0.40284 1.00000
C8 C 0.89488 0.18873 0.09716 1.00000
C9 C 0.17755 0.78973 0.43360 1.00000
C10 C 0.21027 0.82245 0.06640 1.00000
C11 C 0.82245 0.21027 0.56640 1.00000
C12 C 0.78973 0.17755 0.93360 1.00000
S1 S 0.37975 0.17521 0.26810 1.00000
S2 S 0.82479 0.62025 0.23190 1.00000
S3 S 0.62025 0.82479 0.73190 1.00000
S4 S 0.17521 0.37975 0.76810 1.00000
S5 S 0.38976 0.30452 0.46585 1.00000
S6 S 0.69548 0.61024 0.03415 1.00000
S7 S 0.61024 0.69548 0.53415 1.00000
S8 S 0.30452 0.38976 0.96585 1.00000
N1 N 0.23969 0.94630 0.47645 1.00000
N2 N 0.05370 0.76031 0.02355 1.00000
N3 N 0.76031 0.05370 0.52355 1.00000
N4 N 0.94630 0.23969 0.97645 1.00000
