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LiAlAg4

Alexandria ALEX

Alex-ID: agm003736033 · Space group: Pmmm (#47)

Basic Information

Formula
LiAlAg4
Alex-ID
agm003736033
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
199.82
ų
Cell a
4.5183
Å
Cell b
4.5182
Å
Cell c
10.3062
Å
α angle
101.84
°
β angle
101.86
°
γ angle
94.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlAg4
Li
2.00 · 16.7%
Al
2.00 · 16.7%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0790
eV/atom
Corrected total energy
-35.0765
eV
Raw total energy
-35.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
3.1516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1116_spg123

Decomposition

LiAlAg2 Ag

Computed at

2022-04-18 15:53:51.425767

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: agm003736033).

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 agm003736033
data_agm003736033
_cell_length_a     4.51827
_cell_length_b     4.51817
_cell_length_c     10.30620
_cell_angle_alpha  101.84255
_cell_angle_beta   101.86239
_cell_angle_gamma  94.70337
_cell_volume       199.81758
_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 0.25003 0.75004 0.00001 1.00000
  Li2 Li 0.74997 0.24996 0.99999 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.42008 0.91983 0.34055 1.00000
  Ag2 Ag 0.92004 0.41983 0.34055 1.00000
  Ag3 Ag 0.82508 0.82518 0.15246 1.00000
  Ag4 Ag 0.32503 0.32524 0.15246 1.00000
  Ag5 Ag 0.17492 0.17482 0.84754 1.00000
  Ag6 Ag 0.67497 0.67476 0.84754 1.00000
  Ag7 Ag 0.57992 0.08017 0.65945 1.00000
  Ag8 Ag 0.07996 0.58017 0.65945 1.00000
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