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Li3(Ga2Ag)2

Alexandria ALEX

Alex-ID: agm005607192 · Space group: Cccm (#66)

Basic Information

Formula
Li3(Ga2Ag)2
Alex-ID
agm005607192
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
304.67
ų
Cell a
5.7280
Å
Cell b
7.8425
Å
Cell c
7.8425
Å
α angle
59.86
°
β angle
89.95
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(Ga2Ag)2
Li
6.00 · 33.3%
Ga
8.00 · 44.4%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.2447
eV/atom
Corrected total energy
-51.5273
eV
Raw total energy
-51.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

Li2Ga3 LiGaAg2

Computed at

2023-06-30 20:20:49.235601

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: agm005607192).

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 agm005607192
data_agm005607192
_cell_length_a     5.72797
_cell_length_b     7.84255
_cell_length_c     7.84255
_cell_angle_alpha  59.85959
_cell_angle_beta   89.95347
_cell_angle_gamma  89.95348
_cell_volume       304.66940
_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 0.74995 0.16851 0.16832 1.00000
  Li2 Li 0.75005 0.83168 0.83149 1.00000
  Li3 Li 0.25005 0.83149 0.83168 1.00000
  Li4 Li 0.24995 0.16832 0.16851 1.00000
  Li5 Li 0.25000 0.49993 0.50007 1.00000
  Li6 Li 0.75000 0.50007 0.49993 1.00000
  Ga1 Ga 0.49991 0.83546 0.16230 1.00000
  Ga2 Ga 0.00009 0.83770 0.16454 1.00000
  Ga3 Ga 0.50009 0.16454 0.83770 1.00000
  Ga4 Ga 0.99991 0.16230 0.83546 1.00000
  Ga5 Ga 0.00130 0.16185 0.50545 1.00000
  Ga6 Ga 0.49870 0.49455 0.83815 1.00000
  Ga7 Ga 0.99870 0.83815 0.49455 1.00000
  Ga8 Ga 0.50130 0.50545 0.16185 1.00000
  Ag1 Ag 0.50075 0.17761 0.49903 1.00000
  Ag2 Ag 0.99925 0.50097 0.82239 1.00000
  Ag3 Ag 0.49925 0.82239 0.50097 1.00000
  Ag4 Ag 0.00075 0.49903 0.17761 1.00000
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