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LiH6Ir

Alexandria ALEX

Alex-ID: agm076000976 · Space group: Imm2 (#44)

Basic Information

Formula
LiH6Ir
Alex-ID
agm076000976
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
65.09
ų
Cell a
3.1091
Å
Cell b
5.1793
Å
Cell c
5.1886
Å
α angle
55.92
°
β angle
72.56
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Ir
Li
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.2159
eV/atom
Corrected total energy
-31.9408
eV
Raw total energy
-31.9408
eV

Electronic Structure

Indirect band gap
1.1806
eV
Direct band gap
1.1806
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_46_spg2

Decomposition

Li2H7Ir Ir H2

Computed at

2025-06-26 08:40:38

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: agm076000976).

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 agm076000976
data_agm076000976
_cell_length_a     3.10905
_cell_length_b     5.17929
_cell_length_c     5.18856
_cell_angle_alpha  55.91840
_cell_angle_beta   72.56219
_cell_angle_gamma  72.52631
_cell_volume       65.08654
_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
  Li1 Li 0.09690 0.96527 0.96579 1.00000
  H1 H 0.47096 0.89772 0.28528 1.00000
  H2 H 0.70429 0.14912 0.56734 1.00000
  H3 H 0.47092 0.28621 0.89690 1.00000
  H4 H 0.70429 0.56614 0.15026 1.00000
  H5 H 0.36376 0.69980 0.69767 1.00000
  H6 H 0.13620 0.42581 0.42694 1.00000
  Ir1 Ir 0.55269 0.50994 0.50982 1.00000
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