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In3H4S

Alexandria ALEX

Alex-ID: agm006453073 · Space group: Immm (#71)

Basic Information

Formula
In3H4S
Alex-ID
agm006453073
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.84
ų
Cell a
11.0344
Å
Cell b
11.0344
Å
Cell c
11.0344
Å
α angle
154.79
°
β angle
160.30
°
γ angle
32.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3H4S
In
3.00 · 37.5%
H
4.00 · 50.0%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-26.4117
eV
Raw total energy
-25.7482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_351_spg12

Decomposition

InH2 InS

Computed at

2024-02-27 21:29:17.797845

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: agm006453073).

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 agm006453073
data_agm006453073
_cell_length_a     11.03441
_cell_length_b     11.03441
_cell_length_c     11.03441
_cell_angle_alpha  154.78509
_cell_angle_beta   160.29520
_cell_angle_gamma  32.20373
_cell_volume       192.84050
_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
  In1 In 0.60196 0.60196 0.00000 1.00000
  In2 In 0.39804 0.39804 0.00000 1.00000
  In3 In 0.50000 0.00000 0.50000 1.00000
  H1 H 0.78214 0.70404 0.92190 1.00000
  H2 H 0.21786 0.29596 0.07810 1.00000
  H3 H 0.21786 0.13977 0.92190 1.00000
  H4 H 0.78214 0.86023 0.07810 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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