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Li3(GaAg)4

Alexandria ALEX

Alex-ID: agm005695529 · Space group: Immm (#71)

Basic Information

Formula
Li3(GaAg)4
Alex-ID
agm005695529
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
183.27
ų
Cell a
2.8989
Å
Cell b
4.5951
Å
Cell c
14.0334
Å
α angle
99.63
°
β angle
95.97
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(GaAg)4
Li
3.00 · 27.3%
Ga
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-31.1440
eV
Raw total energy
-31.1440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

Li2Ga7 Li2Ga3 LiGaAg2

Computed at

2023-06-29 20:19:47.693202

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: agm005695529).

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 agm005695529
data_agm005695529
_cell_length_a     2.89887
_cell_length_b     4.59509
_cell_length_c     14.03342
_cell_angle_alpha  99.62893
_cell_angle_beta   95.96726
_cell_angle_gamma  89.96326
_cell_volume       183.27396
_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 0.64739 0.64692 0.29469 1.00000
  Li2 Li 0.35311 0.35313 0.70531 1.00000
  Li3 Li 0.99920 0.99996 1.00000 1.00000
  Ga1 Ga 0.58817 0.08827 0.17669 1.00000
  Ga2 Ga 0.76536 0.26561 0.53106 1.00000
  Ga3 Ga 0.23532 0.73450 0.46894 1.00000
  Ga4 Ga 0.41128 0.91171 0.82332 1.00000
  Ag1 Ag 0.05657 0.55676 0.11396 1.00000
  Ag2 Ag 0.94318 0.44319 0.88604 1.00000
  Ag3 Ag 0.82556 0.82499 0.65003 1.00000
  Ag4 Ag 0.17471 0.17509 0.34997 1.00000
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