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H4SN

Alexandria ALEX

Alex-ID: agm003735546 · Space group: Imma (#74)

Basic Information

Formula
H4SN
Alex-ID
agm003735546
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
111.62
ų
Cell a
5.4960
Å
Cell b
4.7166
Å
Cell c
5.6356
Å
α angle
114.98
°
β angle
119.40
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4SN
H
8.00 · 66.7%
S
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.5473
eV/atom
Corrected total energy
-56.6455
eV
Raw total energy
-55.3186
eV

Electronic Structure

Indirect band gap
1.7739
eV
Direct band gap
2.2599
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1728_spg74

Decomposition

H8SN2 H8S5N2

Computed at

2022-04-18 13:36:03.260498

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: agm003735546).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003735546
data_agm003735546
_cell_length_a     5.49602
_cell_length_b     4.71657
_cell_length_c     5.63561
_cell_angle_alpha  114.98491
_cell_angle_beta   119.40488
_cell_angle_gamma  89.53955
_cell_volume       111.62170
_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 0.24131 0.83062 0.66092 1.00000
  H2 H 0.77961 0.85105 0.05633 1.00000
  H3 H 0.08039 0.16970 0.33908 1.00000
  H4 H 0.22328 0.79472 0.94367 1.00000
  H5 H 0.75869 0.16938 0.33908 1.00000
  H6 H 0.91961 0.83030 0.66092 1.00000
  H7 H 0.22039 0.14895 0.94367 1.00000
  H8 H 0.77672 0.20528 0.05633 1.00000
  S1 S 0.46287 0.71287 0.42574 1.00000
  S2 S 0.53713 0.28713 0.57426 1.00000
  N1 N 0.84972 0.09972 0.19943 1.00000
  N2 N 0.15028 0.90028 0.80057 1.00000
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