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Li5Ga5Cu2

Alexandria ALEX

Alex-ID: agm005654483 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li5Ga5Cu2
Alex-ID
agm005654483
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.22
ų
Cell a
4.4289
Å
Cell b
4.5964
Å
Cell c
10.7333
Å
α angle
75.20
°
β angle
78.09
°
γ angle
61.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Ga5Cu2
Li
5.00 · 41.7%
Ga
5.00 · 41.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0715
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-35.4630
eV
Raw total energy
-35.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
2.4454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_75_spg12

Decomposition

Li13(Ga7Cu2)3 Li3(GaCu)2 Li5Ga4

Computed at

2023-06-19 02:56:42.444968

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: agm005654483).

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 agm005654483
data_agm005654483
_cell_length_a     4.42888
_cell_length_b     4.59640
_cell_length_c     10.73334
_cell_angle_alpha  75.20222
_cell_angle_beta   78.09356
_cell_angle_gamma  61.19843
_cell_volume       184.22132
_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 0.50000 0.50000 1.00000
  Li2 Li 0.67231 0.67588 0.97950 1.00000
  Li3 Li 0.40453 0.88980 0.30114 1.00000
  Li4 Li 0.59547 0.11020 0.69886 1.00000
  Li5 Li 0.32769 0.32412 0.02050 1.00000
  Ga1 Ga 0.69276 0.18155 0.43294 1.00000
  Ga2 Ga 0.90550 0.41610 0.77291 1.00000
  Ga3 Ga 0.09450 0.58390 0.22709 1.00000
  Ga4 Ga 0.30724 0.81845 0.56706 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.22663 0.74420 0.80255 1.00000
  Cu2 Cu 0.77337 0.25580 0.19745 1.00000
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