Navigation

HEAS Data Platform · Materials Science Database

Li2LaH8Ir

Alexandria ALEX

Alex-ID: agm004912960 · Space group: P-3 (#147)

Basic Information

Formula
Li2LaH8Ir
Alex-ID
agm004912960
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
110.92
ų
Cell a
4.5094
Å
Cell b
4.5095
Å
Cell c
6.2987
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2LaH8Ir
Li
2.00 · 16.7%
La
1.00 · 8.3%
H
8.00 · 66.7%
Ir
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.5796
eV/atom
Corrected total energy
-50.4897
eV
Raw total energy
-50.4897
eV

Electronic Structure

Indirect band gap
2.2671
eV
Direct band gap
2.7278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_24_spg164

Decomposition

LaH3 LaH6Ir Li3H6Ir

Computed at

2023-01-01 22:27:32.283040

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: agm004912960).

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 agm004912960
data_agm004912960
_cell_length_a     4.50945
_cell_length_b     4.50947
_cell_length_c     6.29867
_cell_angle_alpha  89.99424
_cell_angle_beta   90.00367
_cell_angle_gamma  120.00076
_cell_volume       110.92395
_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 0.66666 0.33335 0.88214 1.00000
  Li2 Li 0.33334 0.66665 0.11786 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  H1 H 0.83949 0.65602 0.15837 1.00000
  H2 H 0.65600 0.81647 0.84166 1.00000
  H3 H 0.81649 0.16052 0.15828 1.00000
  H4 H 0.16051 0.34398 0.84163 1.00000
  H5 H 0.34400 0.18353 0.15834 1.00000
  H6 H 0.18351 0.83948 0.84172 1.00000
  H7 H 0.33334 0.66666 0.44358 1.00000
  H8 H 0.66666 0.33334 0.55642 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link