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Li7La3Ga2

Alexandria ALEX

Alex-ID: agm101673263 · Space group: R-3m (#166)

Basic Information

Formula
Li7La3Ga2
Alex-ID
agm101673263
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.59
ų
Cell a
10.5766
Å
Cell b
10.5766
Å
Cell c
10.5766
Å
α angle
30.65
°
β angle
30.65
°
γ angle
30.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7La3Ga2
Li
7.00 · 58.3%
La
3.00 · 25.0%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.0695
eV/atom
Corrected total energy
-35.0713
eV
Raw total energy
-35.0713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

LaGa La5Ga3 Li

Computed at

2025-05-16 23:15:08

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: agm101673263).

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 agm101673263
data_agm101673263
_cell_length_a     10.57658
_cell_length_b     10.57658
_cell_length_c     10.57658
_cell_angle_alpha  30.64762
_cell_angle_beta   30.64762
_cell_angle_gamma  30.64762
_cell_volume       272.58955
_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
  Li2 Li 0.42171 0.42171 0.92524 1.00000
  Li3 Li 0.92524 0.42171 0.42171 1.00000
  Li4 Li 0.42171 0.92524 0.42171 1.00000
  Li5 Li 0.57829 0.57829 0.07476 1.00000
  Li6 Li 0.57829 0.07476 0.57829 1.00000
  Li7 Li 0.07476 0.57829 0.57829 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.85240 0.85240 0.85240 1.00000
  La3 La 0.14760 0.14760 0.14760 1.00000
  Ga1 Ga 0.66589 0.66589 0.66589 1.00000
  Ga2 Ga 0.33411 0.33411 0.33411 1.00000
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