Navigation

HEAS Data Platform · Materials Science Database

Li4Tl3Ag2

Alexandria ALEX

Alex-ID: agm005607795 · Space group: C2/m (#12)

Basic Information

Formula
Li4Tl3Ag2
Alex-ID
agm005607795
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.33
ų
Cell a
4.6577
Å
Cell b
4.8927
Å
Cell c
8.9479
Å
α angle
88.17
°
β angle
92.64
°
γ angle
59.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tl3Ag2
Li
4.00 · 44.4%
Tl
3.00 · 33.3%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-21.9432
eV
Raw total energy
-21.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Li3Ag8 Li3Tl2Ag LiTl

Computed at

2023-06-27 09:32:51.545347

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: agm005607795).

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 agm005607795
data_agm005607795
_cell_length_a     4.65765
_cell_length_b     4.89265
_cell_length_c     8.94791
_cell_angle_alpha  88.16818
_cell_angle_beta   92.64234
_cell_angle_gamma  59.60060
_cell_volume       175.32502
_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 0.66509 0.66861 0.90070 1.00000
  Li2 Li 0.00596 0.99505 0.32019 1.00000
  Li3 Li 0.99404 0.00495 0.67981 1.00000
  Li4 Li 0.33491 0.33139 0.09930 1.00000
  Tl1 Tl 0.33527 0.33334 0.41356 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66473 0.66666 0.58644 1.00000
  Ag1 Ag 0.32528 0.34142 0.78811 1.00000
  Ag2 Ag 0.67472 0.65858 0.21189 1.00000
Get direct link