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InH4Ir

Alexandria ALEX

Alex-ID: agm005774687 · Space group: Cmcm (#63)

Basic Information

Formula
InH4Ir
Alex-ID
agm005774687
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.29
ų
Cell a
4.9128
Å
Cell b
4.9128
Å
Cell c
8.1487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
38.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH4Ir
In
2.00 · 16.7%
H
8.00 · 66.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-49.6311
eV
Raw total energy
-49.6311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3124
eV
DOS at Fermi level
1.5714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2322_spg63

Decomposition

InH3Ir InH6Ir

Computed at

2023-07-10 00:27:09.654195

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: agm005774687).

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 agm005774687
data_agm005774687
_cell_length_a     4.91283
_cell_length_b     4.91283
_cell_length_c     8.14873
_cell_angle_alpha  90.00012
_cell_angle_beta   89.99997
_cell_angle_gamma  38.44595
_cell_volume       122.28894
_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 0.91665 0.08335 0.50000 1.00000
  In2 In 0.91665 0.08335 0.00000 1.00000
  H1 H 0.73061 0.89725 0.75000 1.00000
  H2 H 0.66365 0.83039 0.12125 1.00000
  H3 H 0.66365 0.83039 0.37875 1.00000
  H4 H 0.16961 0.33635 0.62125 1.00000
  H5 H 0.16961 0.33635 0.87875 1.00000
  H6 H 0.48645 0.65300 0.75000 1.00000
  H7 H 0.10275 0.26939 0.25000 1.00000
  H8 H 0.34700 0.51355 0.25000 1.00000
  Ir1 Ir 0.52690 0.69351 0.25000 1.00000
  Ir2 Ir 0.30649 0.47310 0.75000 1.00000
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