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Li4Ga3Ir2

Alexandria ALEX

Alex-ID: agm005654636 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ga3Ir2
Alex-ID
agm005654636
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.32
ų
Cell a
4.1415
Å
Cell b
5.1579
Å
Cell c
6.8308
Å
α angle
81.85
°
β angle
72.35
°
γ angle
66.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ga3Ir2
Li
4.00 · 44.4%
Ga
3.00 · 33.3%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0246
eV/atom
Formation energy
-0.4340
eV/atom
Corrected total energy
-38.3709
eV
Raw total energy
-38.3709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Li2Ga2Ir Li2GaIr

Computed at

2023-06-27 09:29:55.606080

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: agm005654636).

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 agm005654636
data_agm005654636
_cell_length_a     4.14153
_cell_length_b     5.15786
_cell_length_c     6.83078
_cell_angle_alpha  81.85412
_cell_angle_beta   72.35298
_cell_angle_gamma  66.32942
_cell_volume       127.31713
_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 0.66847 0.54166 0.12139 1.00000
  Li2 Li 0.99601 0.34735 0.66064 1.00000
  Li3 Li 0.00399 0.65265 0.33936 1.00000
  Li4 Li 0.33153 0.45834 0.87861 1.00000
  Ga1 Ga 0.32075 0.80118 0.55733 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.67925 0.19882 0.44267 1.00000
  Ir1 Ir 0.34553 0.09170 0.21724 1.00000
  Ir2 Ir 0.65447 0.90830 0.78276 1.00000
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