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In(HIr)4

Alexandria ALEX

Alex-ID: agm006514769 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In(HIr)4
Alex-ID
agm006514769
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.03
ų
Cell a
3.5056
Å
Cell b
4.7748
Å
Cell c
6.2619
Å
α angle
80.32
°
β angle
90.09
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(HIr)4
In
1.00 · 11.1%
H
4.00 · 44.4%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2997
eV/atom
Formation energy
0.1986
eV/atom
Corrected total energy
-49.3853
eV
Raw total energy
-49.3853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_217_spg87

Decomposition

InH3Ir InH6Ir Ir

Computed at

2024-02-27 16:35:57.192484

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: agm006514769).

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 agm006514769
data_agm006514769
_cell_length_a     3.50561
_cell_length_b     4.77481
_cell_length_c     6.26193
_cell_angle_alpha  80.32072
_cell_angle_beta   90.08825
_cell_angle_gamma  68.68241
_cell_volume       96.03013
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29018 0.92917 0.39804 1.00000
  H2 H 0.70982 0.07083 0.60196 1.00000
  H3 H 0.96145 0.57465 0.83059 1.00000
  H4 H 0.03855 0.42535 0.16941 1.00000
  Ir1 Ir 0.15142 0.20238 0.58310 1.00000
  Ir2 Ir 0.84858 0.79762 0.41690 1.00000
  Ir3 Ir 0.53522 0.43282 0.23456 1.00000
  Ir4 Ir 0.46478 0.56718 0.76544 1.00000
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