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H3SI

Alexandria ALEX

Alex-ID: agm080482072 · Space group: P2_13 (#198)

Basic Information

Formula
H3SI
Alex-ID
agm080482072
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
460.29
ų
Cell a
7.7211
Å
Cell b
7.7211
Å
Cell c
7.7211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3SI
H
12.00 · 60.0%
S
4.00 · 20.0%
I
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3415
eV/atom
Corrected total energy
-68.4163
eV
Raw total energy
-65.7625
eV

Electronic Structure

Indirect band gap
3.9956
eV
Direct band gap
3.9956
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4975_spg14

Decomposition

H3SI

Computed at

2025-03-10 07:24:38

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: agm080482072).

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 agm080482072
data_agm080482072
_cell_length_a     7.72109
_cell_length_b     7.72109
_cell_length_c     7.72109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       460.29393
_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 0.52204 0.82934 0.49243 1.00000
  H2 H 0.97796 0.17066 0.99243 1.00000
  H3 H 0.47796 0.32934 0.00757 1.00000
  H4 H 0.02204 0.67066 0.50757 1.00000
  H5 H 0.49243 0.52204 0.82934 1.00000
  H6 H 0.99243 0.97796 0.17066 1.00000
  H7 H 0.00757 0.47796 0.32934 1.00000
  H8 H 0.50757 0.02204 0.67066 1.00000
  H9 H 0.82934 0.49243 0.52204 1.00000
  H10 H 0.17066 0.99243 0.97796 1.00000
  H11 H 0.32934 0.00757 0.47796 1.00000
  H12 H 0.67066 0.50757 0.02204 1.00000
  S1 S 0.98749 0.98749 0.98749 1.00000
  S2 S 0.51251 0.01251 0.48749 1.00000
  S3 S 0.01251 0.48749 0.51251 1.00000
  S4 S 0.48749 0.51251 0.01251 1.00000
  I1 I 0.52139 0.52139 0.52139 1.00000
  I2 I 0.97861 0.47861 0.02139 1.00000
  I3 I 0.47861 0.02139 0.97861 1.00000
  I4 I 0.02139 0.97861 0.47861 1.00000
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