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HEAS Data Platform · Materials Science Database

Li13(Ga7Cu2)3

Alexandria ALEX

Alex-ID: agm005227935 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Li13(Ga7Cu2)3
Alex-ID
agm005227935
Elements
3
Sites
80
Space group
Im-3 (#204)
Crystal system
cubic
Volume
1,271.98
ų
Cell a
11.8223
Å
Cell b
11.8223
Å
Cell c
11.8223
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li13(Ga7Cu2)3
Li
26.00 · 32.5%
Ga
42.00 · 52.5%
Cu
12.00 · 15.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2717
eV/atom
Corrected total energy
-248.7356
eV
Raw total energy
-248.7356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
21.5877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B13C21_0_spg204

Decomposition

Li13(Ga7Cu2)3

Computed at

2023-02-24 11:07:48.318277

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: agm005227935).

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 agm005227935
data_agm005227935
_cell_length_a     11.82226
_cell_length_b     11.82226
_cell_length_c     11.82226
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1271.97744
_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 0.79557 0.29557 0.50000 1.00000
  Li2 Li 0.50000 0.20443 0.70443 1.00000
  Li3 Li 0.29557 0.50000 0.79557 1.00000
  Li4 Li 0.50000 0.79557 0.29557 1.00000
  Li5 Li 0.70443 0.50000 0.20443 1.00000
  Li6 Li 0.20443 0.70443 0.50000 1.00000
  Li7 Li 0.00000 0.00000 0.62728 1.00000
  Li8 Li 0.00000 0.62728 0.00000 1.00000
  Li9 Li 0.37272 0.37272 0.37272 1.00000
  Li10 Li 0.62728 0.00000 0.00000 1.00000
  Li11 Li 0.00000 0.00000 0.37272 1.00000
  Li12 Li 0.00000 0.37272 0.00000 1.00000
  Li13 Li 0.62728 0.62728 0.62728 1.00000
  Li14 Li 0.37272 0.00000 0.00000 1.00000
  Li15 Li 0.57969 0.69510 0.88459 1.00000
  Li16 Li 0.88459 0.18948 0.30490 1.00000
  Li17 Li 0.69510 0.11541 0.81052 1.00000
  Li18 Li 0.11541 0.81052 0.69510 1.00000
  Li19 Li 0.30490 0.11541 0.42031 1.00000
  Li20 Li 0.88459 0.57969 0.69510 1.00000
  Li21 Li 0.69510 0.88459 0.57969 1.00000
  Li22 Li 0.30490 0.88459 0.18948 1.00000
  Li23 Li 0.11541 0.42031 0.30490 1.00000
  Li24 Li 0.81052 0.69510 0.11541 1.00000
  Li25 Li 0.42031 0.30490 0.11541 1.00000
  Li26 Li 0.18948 0.30490 0.88459 1.00000
  Ga1 Ga 0.09326 0.50000 0.59326 1.00000
  Ga2 Ga 0.59326 0.09326 0.50000 1.00000
  Ga3 Ga 0.50000 0.40674 0.90674 1.00000
  Ga4 Ga 0.40674 0.90674 0.50000 1.00000
  Ga5 Ga 0.50000 0.59326 0.09326 1.00000
  Ga6 Ga 0.90674 0.50000 0.40674 1.00000
  Ga7 Ga 0.09758 0.15987 0.25745 1.00000
  Ga8 Ga 0.93772 0.09758 0.84013 1.00000
  Ga9 Ga 0.84013 0.74255 0.90242 1.00000
  Ga10 Ga 0.74255 0.90242 0.84013 1.00000
  Ga11 Ga 0.15987 0.06228 0.90242 1.00000
  Ga12 Ga 0.25745 0.09758 0.15987 1.00000
  Ga13 Ga 0.15987 0.25745 0.09758 1.00000
  Ga14 Ga 0.84013 0.93772 0.09758 1.00000
  Ga15 Ga 0.06228 0.90242 0.15987 1.00000
  Ga16 Ga 0.90242 0.84013 0.74255 1.00000
  Ga17 Ga 0.90242 0.15987 0.06228 1.00000
  Ga18 Ga 0.09758 0.84013 0.93772 1.00000
  Ga19 Ga 0.03024 0.24579 0.59431 1.00000
  Ga20 Ga 0.78446 0.34853 0.75421 1.00000
  Ga21 Ga 0.43593 0.40569 0.65147 1.00000
  Ga22 Ga 0.40569 0.65147 0.43593 1.00000
  Ga23 Ga 0.56407 0.21554 0.96976 1.00000
  Ga24 Ga 0.59431 0.03024 0.24579 1.00000
  Ga25 Ga 0.24579 0.59431 0.03024 1.00000
  Ga26 Ga 0.75421 0.78446 0.34853 1.00000
  Ga27 Ga 0.21554 0.96976 0.56407 1.00000
  Ga28 Ga 0.65147 0.43593 0.40569 1.00000
  Ga29 Ga 0.96976 0.56407 0.21554 1.00000
  Ga30 Ga 0.34853 0.75421 0.78446 1.00000
  Ga31 Ga 0.96976 0.75421 0.40569 1.00000
  Ga32 Ga 0.21554 0.65147 0.24579 1.00000
  Ga33 Ga 0.56407 0.59431 0.34853 1.00000
  Ga34 Ga 0.59431 0.34853 0.56407 1.00000
  Ga35 Ga 0.43593 0.78446 0.03024 1.00000
  Ga36 Ga 0.40569 0.96976 0.75421 1.00000
  Ga37 Ga 0.75421 0.40569 0.96976 1.00000
  Ga38 Ga 0.24579 0.21554 0.65147 1.00000
  Ga39 Ga 0.78446 0.03024 0.43593 1.00000
  Ga40 Ga 0.34853 0.56407 0.59431 1.00000
  Ga41 Ga 0.03024 0.43593 0.78446 1.00000
  Ga42 Ga 0.65147 0.24579 0.21554 1.00000
  Cu1 Cu 0.17720 0.31813 0.49533 1.00000
  Cu2 Cu 0.85907 0.17720 0.68187 1.00000
  Cu3 Cu 0.68187 0.50467 0.82280 1.00000
  Cu4 Cu 0.50467 0.82280 0.68187 1.00000
  Cu5 Cu 0.31813 0.14093 0.82280 1.00000
  Cu6 Cu 0.49533 0.17720 0.31813 1.00000
  Cu7 Cu 0.31813 0.49533 0.17720 1.00000
  Cu8 Cu 0.68187 0.85907 0.17720 1.00000
  Cu9 Cu 0.14093 0.82280 0.31813 1.00000
  Cu10 Cu 0.82280 0.68187 0.50467 1.00000
  Cu11 Cu 0.82280 0.31813 0.14093 1.00000
  Cu12 Cu 0.17720 0.68187 0.85907 1.00000
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