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Li5Al2Ag

Alexandria ALEX

Alex-ID: agm005963499 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5Al2Ag
Alex-ID
agm005963499
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.51
ų
Cell a
4.0536
Å
Cell b
4.0536
Å
Cell c
8.4441
Å
α angle
103.89
°
β angle
103.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Al2Ag
Li
5.00 · 62.5%
Al
2.00 · 25.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-21.0111
eV
Raw total energy
-21.0111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0955
eV
DOS at Fermi level
2.7058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

Li2Al Li2AlAg Li3Ag

Computed at

2023-08-28 08:37:14

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: agm005963499).

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 agm005963499
data_agm005963499
_cell_length_a     4.05363
_cell_length_b     4.05363
_cell_length_c     8.44412
_cell_angle_alpha  103.88812
_cell_angle_beta   103.88814
_cell_angle_gamma  89.99999
_cell_volume       130.51442
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.87271 0.37270 0.74541 1.00000
  Li3 Li 0.37271 0.87270 0.74541 1.00000
  Li4 Li 0.12729 0.62730 0.25459 1.00000
  Li5 Li 0.62729 0.12730 0.25459 1.00000
  Al1 Al 0.74918 0.74918 0.49837 1.00000
  Al2 Al 0.25082 0.25082 0.50163 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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