HS9N
Alexandria ALEXAlex-ID: agm005286449 · Space group: Pnma (#62)
Basic Information
Formula
HS9N
Alex-ID
agm005286449
Elements
3
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,260.53
ų
Cell a
5.6165
Å
Cell b
14.5305
Å
Cell c
15.4456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HS9N
H
4.00 · 9.1%
S
36.00 · 81.8%
N
4.00 · 9.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5331
eV/atom
Corrected total energy
-216.8130
eV
Raw total energy
-192.9285
eV
Electronic Structure
Indirect band gap
2.4415
eV
Direct band gap
2.4560
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC9_5_spg62
Decomposition
HS9N
Computed at
2022-12-13 15:38:02.530100
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: agm005286449).
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 agm005286449
data_agm005286449
_cell_length_a 5.61653
_cell_length_b 14.53055
_cell_length_c 15.44558
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1260.53353
_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 0.84324 0.34895 0.75000 1.00000
H2 H 0.34324 0.15105 0.25000 1.00000
H3 H 0.65676 0.84895 0.75000 1.00000
H4 H 0.15676 0.65105 0.25000 1.00000
S1 S 0.31583 0.53477 0.75000 1.00000
S2 S 0.81583 0.96523 0.25000 1.00000
S3 S 0.18417 0.03477 0.75000 1.00000
S4 S 0.68417 0.46523 0.25000 1.00000
S5 S 0.15014 0.47512 0.64327 1.00000
S6 S 0.65014 0.02488 0.35673 1.00000
S7 S 0.34986 0.97512 0.85673 1.00000
S8 S 0.84986 0.52488 0.14327 1.00000
S9 S 0.84986 0.52488 0.35673 1.00000
S10 S 0.34986 0.97512 0.64327 1.00000
S11 S 0.65014 0.02488 0.14327 1.00000
S12 S 0.15014 0.47512 0.85673 1.00000
S13 S 0.37558 0.39681 0.56961 1.00000
S14 S 0.87558 0.10319 0.43039 1.00000
S15 S 0.12442 0.89681 0.93039 1.00000
S16 S 0.62442 0.60319 0.06961 1.00000
S17 S 0.62442 0.60319 0.43039 1.00000
S18 S 0.12442 0.89681 0.56961 1.00000
S19 S 0.87558 0.10319 0.06961 1.00000
S20 S 0.37558 0.39681 0.93039 1.00000
S21 S 0.37902 0.26257 0.61793 1.00000
S22 S 0.87902 0.23743 0.38207 1.00000
S23 S 0.12098 0.76257 0.88207 1.00000
S24 S 0.62098 0.73743 0.11793 1.00000
S25 S 0.62098 0.73743 0.38207 1.00000
S26 S 0.12098 0.76257 0.61793 1.00000
S27 S 0.87902 0.23743 0.11793 1.00000
S28 S 0.37902 0.26257 0.88207 1.00000
S29 S 0.72630 0.23623 0.65267 1.00000
S30 S 0.22630 0.26377 0.34733 1.00000
S31 S 0.77370 0.73623 0.84733 1.00000
S32 S 0.27370 0.76377 0.15267 1.00000
S33 S 0.27370 0.76377 0.34733 1.00000
S34 S 0.77370 0.73623 0.65267 1.00000
S35 S 0.22630 0.26377 0.15267 1.00000
S36 S 0.72630 0.23623 0.84733 1.00000
N1 N 0.78843 0.28172 0.75000 1.00000
N2 N 0.28843 0.21828 0.25000 1.00000
N3 N 0.71157 0.78172 0.75000 1.00000
N4 N 0.21157 0.71828 0.25000 1.00000
