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InHO2

Alexandria ALEX

Alex-ID: agm073215040 · Space group: Cm (#8)

Basic Information

Formula
InHO2
Alex-ID
agm073215040
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.43
ų
Cell a
5.0667
Å
Cell b
5.0667
Å
Cell c
9.0566
Å
α angle
72.03
°
β angle
107.97
°
γ angle
141.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHO2
In
3.00 · 25.0%
H
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.7517
eV/atom
Corrected total energy
-68.7982
eV
Raw total energy
-64.5845
eV

Electronic Structure

Indirect band gap
1.9052
eV
Direct band gap
2.0111
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12141_spg1

Decomposition

InHO2

Computed at

2025-02-24 12:57:59

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: agm073215040).

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 agm073215040
data_agm073215040
_cell_length_a     5.06667
_cell_length_b     5.06667
_cell_length_c     9.05663
_cell_angle_alpha  72.02514
_cell_angle_beta   107.97486
_cell_angle_gamma  141.28069
_cell_volume       137.42681
_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 0.16820 0.83180 0.54129 1.00000
  In2 In 0.83044 0.16956 0.87590 1.00000
  In3 In 0.50093 0.49907 0.20788 1.00000
  H1 H 0.84697 0.15303 0.36530 1.00000
  H2 H 0.48613 0.51387 0.71472 1.00000
  H3 H 0.15265 0.84735 0.04857 1.00000
  O1 O 0.29494 0.70506 0.01353 1.00000
  O2 O 0.94839 0.05161 0.34195 1.00000
  O3 O 0.38582 0.61418 0.73939 1.00000
  O4 O 0.05182 0.94818 0.07193 1.00000
  O5 O 0.70672 0.29328 0.40100 1.00000
  O6 O 0.62688 0.37312 0.67852 1.00000
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