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LiTlAg3

Alexandria ALEX

Alex-ID: agm005757346 · Space group: C2/m (#12)

Basic Information

Formula
LiTlAg3
Alex-ID
agm005757346
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.79
ų
Cell a
5.6822
Å
Cell b
5.5160
Å
Cell c
5.5156
Å
α angle
118.58
°
β angle
103.70
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlAg3
Li
1.00 · 20.0%
Tl
1.00 · 20.0%
Ag
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3100
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-11.8150
eV
Raw total energy
-11.8150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7299_spg12

Decomposition

LiAg3 Tl

Computed at

2023-07-04 13:15:17.876559

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: agm005757346).

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 agm005757346
data_agm005757346
_cell_length_a     5.68217
_cell_length_b     5.51600
_cell_length_c     5.51559
_cell_angle_alpha  118.58341
_cell_angle_beta   103.70420
_cell_angle_gamma  104.22047
_cell_volume       133.78925
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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