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Li2Ga4Ir3

Alexandria ALEX

Alex-ID: agm005674479 · Space group: P-1 (#2)

Basic Information

Formula
Li2Ga4Ir3
Alex-ID
agm005674479
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
254.14
ų
Cell a
5.1695
Å
Cell b
7.2829
Å
Cell c
6.8973
Å
α angle
98.97
°
β angle
97.71
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga4Ir3
Li
4.00 · 22.2%
Ga
8.00 · 44.4%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.4527
eV/atom
Corrected total energy
-93.2044
eV
Raw total energy
-93.2044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1373
eV
DOS at Fermi level
5.6453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1094_spg2

Decomposition

Li3Ga3Ir2 LiGa5Ir6 Ga5Ir3

Computed at

2023-06-27 08:45:26.917324

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: agm005674479).

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 agm005674479
data_agm005674479
_cell_length_a     5.16949
_cell_length_b     7.28291
_cell_length_c     6.89730
_cell_angle_alpha  98.97012
_cell_angle_beta   97.71229
_cell_angle_gamma  89.83320
_cell_volume       254.13685
_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 0.74178 0.49864 0.45828 1.00000
  Li2 Li 0.53773 0.27704 0.12672 1.00000
  Li3 Li 0.25822 0.50136 0.54172 1.00000
  Li4 Li 0.46227 0.72296 0.87328 1.00000
  Ga1 Ga 0.06093 0.81212 0.48440 1.00000
  Ga2 Ga 0.21024 0.94223 0.10461 1.00000
  Ga3 Ga 0.93907 0.18788 0.51560 1.00000
  Ga4 Ga 0.78976 0.05777 0.89539 1.00000
  Ga5 Ga 0.80613 0.58601 0.11379 1.00000
  Ga6 Ga 0.43290 0.17842 0.45781 1.00000
  Ga7 Ga 0.19387 0.41399 0.88621 1.00000
  Ga8 Ga 0.56710 0.82158 0.54219 1.00000
  Ir1 Ir 0.94250 0.72236 0.80217 1.00000
  Ir2 Ir 0.28329 0.05948 0.76966 1.00000
  Ir3 Ir 0.05750 0.27764 0.19783 1.00000
  Ir4 Ir 0.71671 0.94052 0.23034 1.00000
  Ir5 Ir 0.32280 0.63707 0.22025 1.00000
  Ir6 Ir 0.67720 0.36293 0.77975 1.00000
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