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Li(Ga2Cu3)2

Alexandria ALEX

Alex-ID: agm003661847 · Space group: I-42m (#121)

Basic Information

Formula
Li(Ga2Cu3)2
Alex-ID
agm003661847
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
174.65
ų
Cell a
6.3470
Å
Cell b
6.3470
Å
Cell c
6.3470
Å
α angle
86.38
°
β angle
122.11
°
γ angle
122.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ga2Cu3)2
Li
1.00 · 9.1%
Ga
4.00 · 36.4%
Cu
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
0.0466
eV/atom
Corrected total energy
-38.4779
eV
Raw total energy
-38.4779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ga4Cu9 Li13(Ga7Cu2)3 Cu

Computed at

2022-04-08 12:05:41.764003

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: agm003661847).

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 agm003661847
data_agm003661847
_cell_length_a     6.34696
_cell_length_b     6.34696
_cell_length_c     6.34696
_cell_angle_alpha  86.38111
_cell_angle_beta   122.11090
_cell_angle_gamma  122.11090
_cell_volume       174.64525
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 1.00000 0.09662 0.53048 1.00000
  Ga2 Ga 0.56614 0.46952 0.46952 1.00000
  Ga3 Ga 1.00000 0.53048 0.09662 1.00000
  Ga4 Ga 0.43386 0.90338 0.90338 1.00000
  Cu1 Cu 1.00000 0.74613 0.42449 1.00000
  Cu2 Cu 1.00000 0.42449 0.74613 1.00000
  Cu3 Cu 0.67836 0.25387 0.25387 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.32164 0.57551 0.57551 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
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