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LiGa5Cu3

Alexandria ALEX

Alex-ID: agm003563792 · Space group: C2/m (#12)

Basic Information

Formula
LiGa5Cu3
Alex-ID
agm003563792
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
312.58
ų
Cell a
6.5228
Å
Cell b
6.5228
Å
Cell c
10.1076
Å
α angle
60.08
°
β angle
60.08
°
γ angle
86.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa5Cu3
Li
2.00 · 11.1%
Ga
10.00 · 55.6%
Cu
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1701
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-58.6732
eV
Raw total energy
-58.6732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
6.0912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_190_spg12

Decomposition

Li13(Ga7Cu2)3 Ga2Cu Li(GaCu)6

Computed at

2022-03-25 01:09:18.130875

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: agm003563792).

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 agm003563792
data_agm003563792
_cell_length_a     6.52275
_cell_length_b     6.52275
_cell_length_c     10.10761
_cell_angle_alpha  60.07665
_cell_angle_beta   60.07665
_cell_angle_gamma  86.59577
_cell_volume       312.58443
_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 0.01339 0.01339 0.73962 1.00000
  Li2 Li 0.98661 0.98661 0.26038 1.00000
  Ga1 Ga 0.95525 0.43419 0.39361 1.00000
  Ga2 Ga 0.26206 0.73794 0.00000 1.00000
  Ga3 Ga 0.68789 0.68789 0.06536 1.00000
  Ga4 Ga 0.35551 0.35551 0.41055 1.00000
  Ga5 Ga 0.64449 0.64449 0.58945 1.00000
  Ga6 Ga 0.31211 0.31211 0.93464 1.00000
  Ga7 Ga 0.43419 0.95525 0.39361 1.00000
  Ga8 Ga 0.73794 0.26206 0.00000 1.00000
  Ga9 Ga 0.04475 0.56581 0.60639 1.00000
  Ga10 Ga 0.56581 0.04475 0.60639 1.00000
  Cu1 Cu 0.67141 0.67141 0.82854 1.00000
  Cu2 Cu 0.67082 0.67082 0.32484 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.32859 0.32859 0.17146 1.00000
  Cu6 Cu 0.32918 0.32918 0.67516 1.00000
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