Navigation

HEAS Data Platform · Materials Science Database

LiLa(Ga2Cu)2

Alexandria ALEX

Alex-ID: agm004797652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiLa(Ga2Cu)2
Alex-ID
agm004797652
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.32
ų
Cell a
4.2498
Å
Cell b
4.2498
Å
Cell c
9.3009
Å
α angle
76.79
°
β angle
76.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa(Ga2Cu)2
Li
1.00 · 12.5%
La
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.3439
eV/atom
Corrected total energy
-30.0297
eV
Raw total energy
-30.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1175
eV
DOS at Fermi level
1.8832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Li3(GaCu)2 LiGaCu2 Li13(Ga7Cu2)3 LaGa3Cu

Computed at

2022-07-16 22:39:11.035541

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: agm004797652).

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 agm004797652
data_agm004797652
_cell_length_a     4.24978
_cell_length_b     4.24978
_cell_length_c     9.30094
_cell_angle_alpha  76.79361
_cell_angle_beta   76.79361
_cell_angle_gamma  60.00000
_cell_volume       140.32215
_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 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40400 0.40400 0.78799 1.00000
  Ga2 Ga 0.87296 0.87296 0.38113 1.00000
  Ga3 Ga 0.12704 0.12704 0.61887 1.00000
  Ga4 Ga 0.59600 0.59600 0.21201 1.00000
  Cu1 Cu 0.77125 0.77125 0.68624 1.00000
  Cu2 Cu 0.22875 0.22875 0.31376 1.00000
Get direct link