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Li4Ga3Cu2

Alexandria ALEX

Alex-ID: agm005654249 · Space group: C2/m (#12)

Basic Information

Formula
Li4Ga3Cu2
Alex-ID
agm005654249
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.59
ų
Cell a
4.2414
Å
Cell b
5.1768
Å
Cell c
6.6668
Å
α angle
83.01
°
β angle
71.45
°
γ angle
65.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ga3Cu2
Li
4.00 · 44.4%
Ga
3.00 · 33.3%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-26.9779
eV
Raw total energy
-26.9779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_139_spg2

Decomposition

Li13(Ga7Cu2)3 Li3(GaCu)2 Li5Ga4

Computed at

2023-06-27 09:31:38.419616

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: agm005654249).

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 agm005654249
data_agm005654249
_cell_length_a     4.24142
_cell_length_b     5.17680
_cell_length_c     6.66683
_cell_angle_alpha  83.01468
_cell_angle_beta   71.45202
_cell_angle_gamma  65.81672
_cell_volume       126.59408
_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 0.65877 0.57600 0.10647 1.00000
  Li2 Li 0.00077 0.33918 0.65929 1.00000
  Li3 Li 0.99923 0.66082 0.34071 1.00000
  Li4 Li 0.34123 0.42400 0.89353 1.00000
  Ga1 Ga 0.32702 0.77832 0.56764 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.67298 0.22168 0.43236 1.00000
  Cu1 Cu 0.33771 0.09595 0.22863 1.00000
  Cu2 Cu 0.66229 0.90405 0.77137 1.00000
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