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H7S2N

Alexandria ALEX

Alex-ID: agm006199766 · Space group: P1 (#1)

Basic Information

Formula
H7S2N
Alex-ID
agm006199766
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.09
ų
Cell a
5.6497
Å
Cell b
5.3601
Å
Cell c
7.7911
Å
α angle
124.24
°
β angle
59.16
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7S2N
H
7.00 · 70.0%
S
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.5367
eV/atom
Corrected total energy
-44.2527
eV
Raw total energy
-42.9258
eV

Electronic Structure

Indirect band gap
3.3193
eV
Direct band gap
3.3907
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1067_spg1

Decomposition

H8SN2 H2S

Computed at

2023-11-25 04:15:51

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: agm006199766).

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 agm006199766
data_agm006199766
_cell_length_a     5.64970
_cell_length_b     5.36006
_cell_length_c     7.79108
_cell_angle_alpha  124.23621
_cell_angle_beta   59.15725
_cell_angle_gamma  119.79204
_cell_volume       160.08697
_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 0.02045 0.48380 0.06293 1.00000
  H2 H 0.22634 0.27200 0.82660 1.00000
  H3 H 0.21831 0.61769 0.86115 1.00000
  H4 H 0.66095 0.91645 0.19431 1.00000
  H5 H 0.59578 0.84634 0.59230 1.00000
  H6 H 0.50550 0.05482 0.09759 1.00000
  H7 H 0.91377 0.28784 0.84228 1.00000
  S1 S 0.48596 0.04309 0.80041 1.00000
  S2 S 0.50965 0.12027 0.29446 1.00000
  N1 N 0.09567 0.41509 0.89614 1.00000
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