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Li3(TlAg2)2

Alexandria ALEX

Alex-ID: agm005646315 · Space group: C2/m (#12)

Basic Information

Formula
Li3(TlAg2)2
Alex-ID
agm005646315
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
166.66
ų
Cell a
4.8162
Å
Cell b
5.2861
Å
Cell c
8.7110
Å
α angle
61.49
°
β angle
90.00
°
γ angle
117.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(TlAg2)2
Li
3.00 · 33.3%
Tl
2.00 · 22.2%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.1217
eV/atom
Corrected total energy
-22.9746
eV
Raw total energy
-22.9746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

Li3Ag8 LiTl Tl

Computed at

2023-06-27 08:59:29.995248

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: agm005646315).

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 agm005646315
data_agm005646315
_cell_length_a     4.81620
_cell_length_b     5.28615
_cell_length_c     8.71096
_cell_angle_alpha  61.49478
_cell_angle_beta   90.00048
_cell_angle_gamma  117.10030
_cell_volume       166.65840
_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 0.65972 0.31944 0.67325 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Li3 Li 0.34028 0.68056 0.32675 1.00000
  Tl1 Tl 0.68470 0.36940 0.32366 1.00000
  Tl2 Tl 0.31530 0.63060 0.67634 1.00000
  Ag1 Ag 0.65654 0.31308 0.00087 1.00000
  Ag2 Ag 0.34346 0.68692 0.99913 1.00000
  Ag3 Ag 0.99856 0.99712 0.67394 1.00000
  Ag4 Ag 0.00144 0.00288 0.32606 1.00000
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