HSN
Alexandria ALEXAlex-ID: agm006227628 · Space group: Pnma (#62)
Basic Information
Formula
HSN
Alex-ID
agm006227628
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
737.02
ų
Cell a
7.0100
Å
Cell b
8.3477
Å
Cell c
12.5949
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HSN
H
16.00 · 33.3%
S
16.00 · 33.3%
N
16.00 · 33.3%
Energy & Stability
Energy above hull
0.2138
eV/atom
Formation energy
-0.2768
eV/atom
Corrected total energy
-258.3989
eV
Raw total energy
-247.7835
eV
Electronic Structure
Indirect band gap
3.2910
eV
Direct band gap
3.2910
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC_7325_spg62
Decomposition
H8SN2 H8S5N2 SN
Computed at
2024-11-05 01:23:37
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: agm006227628).
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 agm006227628
data_agm006227628
_cell_length_a 7.01004
_cell_length_b 8.34771
_cell_length_c 12.59489
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 737.02484
_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 0.02436 0.26249 0.44606 1.00000
H2 H 0.52436 0.23751 0.55394 1.00000
H3 H 0.47564 0.76249 0.05394 1.00000
H4 H 0.97564 0.73751 0.94606 1.00000
H5 H 0.97564 0.73751 0.55394 1.00000
H6 H 0.47564 0.76249 0.44606 1.00000
H7 H 0.52436 0.23751 0.94606 1.00000
H8 H 0.02436 0.26249 0.05394 1.00000
H9 H 0.64821 0.79834 0.75000 1.00000
H10 H 0.14821 0.70166 0.25000 1.00000
H11 H 0.85179 0.29834 0.75000 1.00000
H12 H 0.35179 0.20166 0.25000 1.00000
H13 H 0.28997 0.65122 0.75000 1.00000
H14 H 0.78997 0.84878 0.25000 1.00000
H15 H 0.21003 0.15122 0.75000 1.00000
H16 H 0.71003 0.34878 0.25000 1.00000
S1 S 0.76305 0.13592 0.36792 1.00000
S2 S 0.26305 0.36408 0.63208 1.00000
S3 S 0.73695 0.63592 0.13208 1.00000
S4 S 0.23695 0.86408 0.86792 1.00000
S5 S 0.23695 0.86408 0.63208 1.00000
S6 S 0.73695 0.63592 0.36792 1.00000
S7 S 0.26305 0.36408 0.86792 1.00000
S8 S 0.76305 0.13592 0.13208 1.00000
S9 S 0.17594 0.04375 0.36809 1.00000
S10 S 0.67594 0.45625 0.63191 1.00000
S11 S 0.32406 0.54375 0.13191 1.00000
S12 S 0.82406 0.95625 0.86809 1.00000
S13 S 0.82406 0.95625 0.63191 1.00000
S14 S 0.32406 0.54375 0.36809 1.00000
S15 S 0.67594 0.45625 0.86809 1.00000
S16 S 0.17594 0.04375 0.13191 1.00000
N1 N 0.72320 0.22603 0.25000 1.00000
N2 N 0.22320 0.27397 0.75000 1.00000
N3 N 0.77680 0.72603 0.25000 1.00000
N4 N 0.27680 0.77397 0.75000 1.00000
N5 N 0.26120 0.10546 0.25000 1.00000
N6 N 0.76120 0.39454 0.75000 1.00000
N7 N 0.23880 0.60546 0.25000 1.00000
N8 N 0.73880 0.89454 0.75000 1.00000
N9 N 0.99161 0.16049 0.09493 1.00000
N10 N 0.49161 0.33951 0.90507 1.00000
N11 N 0.50839 0.66049 0.40507 1.00000
N12 N 0.00839 0.83951 0.59493 1.00000
N13 N 0.00839 0.83951 0.90507 1.00000
N14 N 0.50839 0.66049 0.09493 1.00000
N15 N 0.49161 0.33951 0.59493 1.00000
N16 N 0.99161 0.16049 0.40507 1.00000
