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LiIr2

Alexandria ALEX

Alex-ID: agm005504136 · Space group: P-62m (#189)

Basic Information

Formula
LiIr2
Alex-ID
agm005504136
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
116.71
ų
Cell a
6.0228
Å
Cell b
6.0228
Å
Cell c
3.7152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIr2
Li
3.00 · 33.3%
Ir
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5233
eV/atom
Formation energy
0.3246
eV/atom
Corrected total energy
-55.9860
eV
Raw total energy
-55.9860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1201
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

LiIr3 LiIr

Computed at

2023-03-19 13:27:00.718052

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: agm005504136).

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 agm005504136
data_agm005504136
_cell_length_a     6.02278
_cell_length_b     6.02278
_cell_length_c     3.71516
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.70828
_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 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.25069 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25069 0.00000 1.00000
  Ir3 Ir 0.74931 0.74931 0.00000 1.00000
  Ir4 Ir 0.57723 0.00000 0.50000 1.00000
  Ir5 Ir 0.00000 0.57723 0.50000 1.00000
  Ir6 Ir 0.42277 0.42277 0.50000 1.00000
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