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In3H8

Alexandria ALEX

Alex-ID: agm006491997 · Space group: P2/m (#10)

Basic Information

Formula
In3H8
Alex-ID
agm006491997
Elements
2
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
156.27
ų
Cell a
3.2749
Å
Cell b
6.2288
Å
Cell c
7.7992
Å
α angle
100.81
°
β angle
90.14
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3H8
H
8.00 · 72.7%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3202
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-30.9538
eV
Raw total energy
-30.9538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_279_spg10

Decomposition

InH10 InH2

Computed at

2023-12-27 10:50:47

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: agm006491997).

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 agm006491997
data_agm006491997
_cell_length_a     3.27486
_cell_length_b     6.22876
_cell_length_c     7.79925
_cell_angle_alpha  100.81122
_cell_angle_beta   90.14274
_cell_angle_gamma  90.05380
_cell_volume       156.26719
_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 0.50091 0.57406 0.67865 1.00000
  H2 H 0.50073 0.86623 0.21102 1.00000
  H3 H 0.00182 0.80923 0.50438 1.00000
  H4 H 0.99989 0.18432 0.09425 1.00000
  H5 H 0.99818 0.19077 0.49562 1.00000
  H6 H 0.49927 0.13377 0.78898 1.00000
  H7 H 0.49909 0.42594 0.32135 1.00000
  H8 H 0.00011 0.81568 0.90575 1.00000
  In1 In 0.49892 0.28690 0.60617 1.00000
  In2 In 0.50108 0.71310 0.39383 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
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