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LiH6Ir

Alexandria ALEX

Alex-ID: agm076203699 · Space group: P-1 (#2)

Basic Information

Formula
LiH6Ir
Alex-ID
agm076203699
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
88.57
ų
Cell a
2.6953
Å
Cell b
6.6375
Å
Cell c
4.9544
Å
α angle
88.69
°
β angle
89.96
°
γ angle
88.20
°

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
0.0612
eV/atom
Formation energy
-0.1863
eV/atom
Corrected total energy
-31.7035
eV
Raw total energy
-31.7035
eV

Electronic Structure

Indirect band gap
0.2998
eV
Direct band gap
0.4638
eV
DOS at Fermi level
0.6800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_433_spg2

Decomposition

Li2H7Ir Ir H2

Computed at

2025-06-26 20:46:10

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: agm076203699).

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 agm076203699
data_agm076203699
_cell_length_a     2.69534
_cell_length_b     6.63750
_cell_length_c     4.95436
_cell_angle_alpha  88.68996
_cell_angle_beta   89.95695
_cell_angle_gamma  88.20209
_cell_volume       88.56838
_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 0.46244 0.42162 0.24832 1.00000
  H1 H 0.95232 0.55407 0.03493 1.00000
  H2 H 0.97300 0.28962 0.46200 1.00000
  H3 H 0.39914 0.94278 0.30992 1.00000
  H4 H 0.45019 0.58337 0.65775 1.00000
  H5 H 0.52952 0.90037 0.18891 1.00000
  H6 H 0.47515 0.26036 0.83927 1.00000
  Ir1 Ir 0.96267 0.42186 0.74849 1.00000
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