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H2S4I3

Alexandria ALEX

Alex-ID: agm005671230 · Space group: C2/c (#15)

Basic Information

Formula
H2S4I3
Alex-ID
agm005671230
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
640.90
ų
Cell a
18.7365
Å
Cell b
6.5511
Å
Cell c
6.5511
Å
α angle
98.00
°
β angle
67.09
°
γ angle
67.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H2S4I3
H
4.00 · 22.2%
S
8.00 · 44.4%
I
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.2980
eV/atom
Corrected total energy
-60.6433
eV
Raw total energy
-55.3356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.2518
Total magnetisation
0.4772
μB

Additional Information

Prototype ID

A2B3C4_933_spg15

Decomposition

H2S H2S5 I

Computed at

2023-06-27 06:27:24.521033

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: agm005671230).

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 agm005671230
data_agm005671230
_cell_length_a     18.73648
_cell_length_b     6.55112
_cell_length_c     6.55113
_cell_angle_alpha  97.99849
_cell_angle_beta   67.08528
_cell_angle_gamma  67.08597
_cell_volume       640.90484
_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 0.57974 0.11498 0.55565 1.00000
  H2 H 0.92026 0.44435 0.88502 1.00000
  H3 H 0.42026 0.88502 0.44435 1.00000
  H4 H 0.07974 0.55565 0.11498 1.00000
  S1 S 0.49976 0.81856 0.25256 1.00000
  S2 S 0.00024 0.74744 0.18144 1.00000
  S3 S 0.50024 0.18144 0.74744 1.00000
  S4 S 0.99976 0.25256 0.81856 1.00000
  S5 S 0.03291 0.10420 0.48027 1.00000
  S6 S 0.46709 0.51973 0.89580 1.00000
  S7 S 0.96709 0.89580 0.51973 1.00000
  S8 S 0.53291 0.48027 0.10420 1.00000
  I1 I 0.72842 0.15506 0.23774 1.00000
  I2 I 0.77158 0.76226 0.84494 1.00000
  I3 I 0.27158 0.84494 0.76226 1.00000
  I4 I 0.22842 0.23774 0.15506 1.00000
  I5 I 0.25000 0.47774 0.52226 1.00000
  I6 I 0.75000 0.52226 0.47774 1.00000
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