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In(H2Ir)3

Alexandria ALEX

Alex-ID: agm006546142 · Space group: P1 (#1)

Basic Information

Formula
In(H2Ir)3
Alex-ID
agm006546142
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.41
ų
Cell a
4.7384
Å
Cell b
4.9297
Å
Cell c
5.5492
Å
α angle
65.30
°
β angle
62.84
°
γ angle
62.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H2Ir)3
In
1.00 · 10.0%
H
6.00 · 60.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1722
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-48.2520
eV
Raw total energy
-48.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
2.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_824_spg1

Decomposition

InH6Ir Ir

Computed at

2024-02-28 11:35:12.729984

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: agm006546142).

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 agm006546142
data_agm006546142
_cell_length_a     4.73837
_cell_length_b     4.92972
_cell_length_c     5.54924
_cell_angle_alpha  65.29517
_cell_angle_beta   62.84157
_cell_angle_gamma  62.07696
_cell_volume       98.40784
_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 0.97977 0.14741 0.53532 1.00000
  H1 H 0.62874 0.59384 0.81231 1.00000
  H2 H 0.30372 0.68378 0.31414 1.00000
  H3 H 0.76110 0.74317 0.32944 1.00000
  H4 H 0.15047 0.57614 0.79850 1.00000
  H5 H 0.34330 0.13295 0.81922 1.00000
  H6 H 0.64718 0.24351 0.23034 1.00000
  Ir1 Ir 0.72177 0.62518 0.07454 1.00000
  Ir2 Ir 0.42678 0.30840 0.97427 1.00000
  Ir3 Ir 0.03717 0.94563 0.11192 1.00000
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