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InH4Ir

Alexandria ALEX

Alex-ID: agm007358644 · Space group: P-1 (#2)

Basic Information

Formula
InH4Ir
Alex-ID
agm007358644
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
126.75
ų
Cell a
5.0383
Å
Cell b
5.2728
Å
Cell c
6.3321
Å
α angle
102.92
°
β angle
50.63
°
γ angle
98.19
°

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
0.0927
eV/atom
Formation energy
-0.0590
eV/atom
Corrected total energy
-49.8877
eV
Raw total energy
-49.8877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2941
eV
DOS at Fermi level
0.6708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4096_spg15

Decomposition

InH3Ir InH6Ir

Computed at

2024-02-08 08:46:06

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: agm007358644).

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 agm007358644
data_agm007358644
_cell_length_a     5.03826
_cell_length_b     5.27276
_cell_length_c     6.33205
_cell_angle_alpha  102.92304
_cell_angle_beta   50.63047
_cell_angle_gamma  98.18841
_cell_volume       126.74795
_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 0.35951 0.88639 0.31105 1.00000
  In2 In 0.64049 0.11361 0.68895 1.00000
  H1 H 0.41823 0.75171 0.86891 1.00000
  H2 H 0.99935 0.11244 0.16746 1.00000
  H3 H 0.63961 0.69716 0.41593 1.00000
  H4 H 0.06100 0.45952 0.11326 1.00000
  H5 H 0.93900 0.54048 0.88674 1.00000
  H6 H 0.36039 0.30284 0.58407 1.00000
  H7 H 0.00065 0.88756 0.83254 1.00000
  H8 H 0.58177 0.24829 0.13109 1.00000
  Ir1 Ir 0.00570 0.21920 0.87460 1.00000
  Ir2 Ir 0.99430 0.78080 0.12540 1.00000
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