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LiAlAg3

Alexandria ALEX

Alex-ID: agm005753899 · Space group: Cmcm (#63)

Basic Information

Formula
LiAlAg3
Alex-ID
agm005753899
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.58
ų
Cell a
4.4253
Å
Cell b
4.4336
Å
Cell c
8.5771
Å
α angle
90.00
°
β angle
75.04
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlAg3
Li
2.00 · 20.0%
Al
2.00 · 20.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.1848
eV/atom
Corrected total energy
-30.2737
eV
Raw total energy
-30.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.3875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

LiAlAg2 Ag

Computed at

2023-07-07 18:54:38.928452

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: agm005753899).

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 agm005753899
data_agm005753899
_cell_length_a     4.42532
_cell_length_b     4.43362
_cell_length_c     8.57713
_cell_angle_alpha  90.00473
_cell_angle_beta   75.04007
_cell_angle_gamma  90.02072
_cell_volume       162.58126
_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 0.85755 0.84423 0.00145 1.00000
  Li2 Li 0.55300 0.34441 0.61318 1.00000
  Al1 Al 0.35835 0.34438 0.00205 1.00000
  Al2 Al 0.05295 0.84433 0.61249 1.00000
  Ag1 Ag 0.14908 0.34441 0.42136 1.00000
  Ag2 Ag 0.95654 0.34441 0.80630 1.00000
  Ag3 Ag 0.64853 0.84442 0.42249 1.00000
  Ag4 Ag 0.76285 0.34445 0.19204 1.00000
  Ag5 Ag 0.26211 0.84448 0.19316 1.00000
  Ag6 Ag 0.45457 0.84447 0.80824 1.00000
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