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InH4

Alexandria ALEX

Alex-ID: agm006199049 · Space group: C2/m (#12)

Basic Information

Formula
InH4
Alex-ID
agm006199049
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.39
ų
Cell a
3.8418
Å
Cell b
3.8420
Å
Cell c
9.3947
Å
α angle
114.05
°
β angle
65.98
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH4
H
8.00 · 80.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1936
eV/atom
Formation energy
0.1717
eV/atom
Corrected total energy
-29.7406
eV
Raw total energy
-29.7406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.6514
eV
DOS at Fermi level
0.9164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2163_spg2

Decomposition

InH10 InH2

Computed at

2023-10-14 07:26:14

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: agm006199049).

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 agm006199049
data_agm006199049
_cell_length_a     3.84177
_cell_length_b     3.84198
_cell_length_c     9.39467
_cell_angle_alpha  114.04796
_cell_angle_beta   65.97958
_cell_angle_gamma  90.07030
_cell_volume       113.38782
_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 0.11680 0.70775 0.25050 1.00000
  H2 H 0.63001 0.20338 0.74301 1.00000
  H3 H 0.12516 0.69895 0.74303 1.00000
  H4 H 0.45733 0.87222 0.96661 1.00000
  H5 H 0.37343 0.95554 0.49674 1.00000
  H6 H 0.62165 0.21251 0.25046 1.00000
  H7 H 0.87329 0.45559 0.99675 1.00000
  H8 H 0.28785 0.03982 0.02757 1.00000
  In1 In 0.13041 0.19862 0.74516 1.00000
  In2 In 0.61647 0.71302 0.24832 1.00000
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