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Li2Al3Ir2

Alexandria ALEX

Alex-ID: agm024996944 · Space group: R-3m (#166)

Basic Information

Formula
Li2Al3Ir2
Alex-ID
agm024996944
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.63
ų
Cell a
6.8734
Å
Cell b
6.8734
Å
Cell c
6.8734
Å
α angle
35.86
°
β angle
35.86
°
γ angle
35.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Al3Ir2
Li
2.00 · 28.6%
Al
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.6739
eV/atom
Corrected total energy
-37.5038
eV
Raw total energy
-37.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_247_spg12

Decomposition

Li3Al3Ir2 LiAl2Ir LiAl5Ir6

Computed at

2025-06-24 14:39:19

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: agm024996944).

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 agm024996944
data_agm024996944
_cell_length_a     6.87336
_cell_length_b     6.87336
_cell_length_c     6.87336
_cell_angle_alpha  35.85760
_cell_angle_beta   35.85760
_cell_angle_gamma  35.85760
_cell_volume       99.63295
_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 0.14405 0.14405 0.14405 1.00000
  Li2 Li 0.85595 0.85595 0.85595 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.58059 0.58059 0.58059 1.00000
  Al3 Al 0.41941 0.41941 0.41941 1.00000
  Ir1 Ir 0.71500 0.71500 0.71500 1.00000
  Ir2 Ir 0.28500 0.28500 0.28500 1.00000
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