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Li4Ga3Ag4

Alexandria ALEX

Alex-ID: agm005695520 · Space group: Immm (#71)

Basic Information

Formula
Li4Ga3Ag4
Alex-ID
agm005695520
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.45
ų
Cell a
2.8353
Å
Cell b
4.5727
Å
Cell c
14.2616
Å
α angle
99.37
°
β angle
95.90
°
γ angle
89.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ga3Ag4
Li
4.00 · 36.4%
Ga
3.00 · 27.3%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-30.1385
eV
Raw total energy
-30.1385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

Li3(GaAg)2 LiGaAg2

Computed at

2023-06-29 20:37:53.922020

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: agm005695520).

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 agm005695520
data_agm005695520
_cell_length_a     2.83532
_cell_length_b     4.57272
_cell_length_c     14.26155
_cell_angle_alpha  99.37421
_cell_angle_beta   95.90462
_cell_angle_gamma  89.68345
_cell_volume       181.45402
_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 0.58652 0.08607 0.17295 1.00000
  Li2 Li 0.76949 0.26945 0.53825 1.00000
  Li3 Li 0.23117 0.73059 0.46175 1.00000
  Li4 Li 0.41303 0.91394 0.82705 1.00000
  Ga1 Ga 0.64251 0.64221 0.28563 1.00000
  Ga2 Ga 0.35774 0.35783 0.71436 1.00000
  Ga3 Ga 0.99971 0.00000 0.00000 1.00000
  Ag1 Ag 0.05463 0.55581 0.11117 1.00000
  Ag2 Ag 0.94506 0.44419 0.88883 1.00000
  Ag3 Ag 0.82220 0.82307 0.64506 1.00000
  Ag4 Ag 0.17781 0.17698 0.35494 1.00000
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