Navigation

HEAS Data Platform · Materials Science Database

LiGa6Ag5

Alexandria ALEX

Alex-ID: agm003677097 · Space group: C2/m (#12)

Basic Information

Formula
LiGa6Ag5
Alex-ID
agm003677097
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.89
ų
Cell a
7.8446
Å
Cell b
4.9671
Å
Cell c
6.7989
Å
α angle
68.57
°
β angle
81.01
°
γ angle
64.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa6Ag5
Li
1.00 · 8.3%
Ga
6.00 · 50.0%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-34.3659
eV
Raw total energy
-34.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
3.2233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Li2Ga7 Ga4Ag3 LiGaAg2

Computed at

2022-04-09 23:44:11.316074

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: agm003677097).

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 agm003677097
data_agm003677097
_cell_length_a     7.84455
_cell_length_b     4.96711
_cell_length_c     6.79886
_cell_angle_alpha  68.57456
_cell_angle_beta   81.00711
_cell_angle_gamma  64.66491
_cell_volume       222.88969
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.70422 0.15092 0.36773 1.00000
  Ga2 Ga 0.29578 0.48135 0.36773 1.00000
  Ga3 Ga 0.19405 0.36700 0.00000 1.00000
  Ga4 Ga 0.80595 0.63300 1.00000 1.00000
  Ga5 Ga 0.70422 0.51865 0.63227 1.00000
  Ga6 Ga 0.29578 0.84908 0.63227 1.00000
  Ag1 Ag 0.50000 0.12214 0.75572 1.00000
  Ag2 Ag 1.00000 0.31348 0.37304 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.68652 0.62696 1.00000
  Ag5 Ag 0.50000 0.87786 0.24428 1.00000
Get direct link