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InH2Ir

Alexandria ALEX

Alex-ID: agm005709249 · Space group: I4mm (#107)

Basic Information

Formula
InH2Ir
Alex-ID
agm005709249
Elements
3
Sites
4
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
46.61
ų
Cell a
3.1985
Å
Cell b
3.1985
Å
Cell c
5.0863
Å
α angle
108.33
°
β angle
108.33
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH2Ir
In
1.00 · 25.0%
H
2.00 · 50.0%
Ir
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-18.4876
eV
Raw total energy
-18.4876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4106
eV
DOS at Fermi level
1.4715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7147_spg44

Decomposition

InH3Ir Ir In2Ir

Computed at

2023-07-09 21:46:52.327112

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: agm005709249).

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 agm005709249
data_agm005709249
_cell_length_a     3.19848
_cell_length_b     3.19847
_cell_length_c     5.08628
_cell_angle_alpha  108.33231
_cell_angle_beta   108.32821
_cell_angle_gamma  89.89168
_cell_volume       46.61488
_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 0.31050 0.81054 0.62086 1.00000
  H1 H 0.53632 0.53615 0.07237 1.00000
  H2 H 0.03615 0.03628 0.07237 1.00000
  Ir1 Ir 0.61703 0.11704 0.23440 1.00000
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