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Li(GaAg3)2

Alexandria ALEX

Alex-ID: agm003484486 · Space group: C2/m (#12)

Basic Information

Formula
Li(GaAg3)2
Alex-ID
agm003484486
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.34
ų
Cell a
4.2663
Å
Cell b
4.8971
Å
Cell c
8.7159
Å
α angle
70.37
°
β angle
75.83
°
γ angle
64.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(GaAg3)2
Li
1.00 · 11.1%
Ga
2.00 · 22.2%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.0865
eV/atom
Corrected total energy
-25.8581
eV
Raw total energy
-25.8581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

GaAg3 LiGaAg2 Ag

Computed at

2022-02-28 11:40:29.393090

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: agm003484486).

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 agm003484486
data_agm003484486
_cell_length_a     4.26632
_cell_length_b     4.89710
_cell_length_c     8.71586
_cell_angle_alpha  70.36971
_cell_angle_beta   75.83326
_cell_angle_gamma  64.17673
_cell_volume       153.34272
_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 0.50000 0.50000 1.00000
  Ga1 Ga 0.33063 0.61434 0.72441 1.00000
  Ga2 Ga 0.66937 0.38566 0.27559 1.00000
  Ag1 Ag 0.66835 0.72051 0.94278 1.00000
  Ag2 Ag 0.33165 0.27949 0.05722 1.00000
  Ag3 Ag 0.99800 0.82775 0.17625 1.00000
  Ag4 Ag 0.34003 0.92143 0.39850 1.00000
  Ag5 Ag 0.00200 0.17225 0.82375 1.00000
  Ag6 Ag 0.65997 0.07857 0.60150 1.00000
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