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Li4Tl5Ag2

Alexandria ALEX

Alex-ID: agm005674443 · Space group: C2/m (#12)

Basic Information

Formula
Li4Tl5Ag2
Alex-ID
agm005674443
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.75
ų
Cell a
3.6593
Å
Cell b
7.0346
Å
Cell c
9.9370
Å
α angle
100.87
°
β angle
100.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Tl5Ag2
Li
4.00 · 36.4%
Tl
5.00 · 45.5%
Ag
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.0831
eV/atom
Corrected total energy
-26.1038
eV
Raw total energy
-26.1038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_220_spg12

Decomposition

Li3Ag8 LiTl Tl

Computed at

2023-06-22 00:46:28.252850

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: agm005674443).

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 agm005674443
data_agm005674443
_cell_length_a     3.65925
_cell_length_b     7.03463
_cell_length_c     9.93698
_cell_angle_alpha  100.87263
_cell_angle_beta   100.60984
_cell_angle_gamma  89.99981
_cell_volume       246.74655
_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 0.27697 0.19832 0.55395 1.00000
  Li2 Li 0.97356 0.68052 0.94712 1.00000
  Li3 Li 0.72303 0.80168 0.44605 1.00000
  Li4 Li 0.02644 0.31948 0.05288 1.00000
  Tl1 Tl 0.82574 0.54941 0.65149 1.00000
  Tl2 Tl 0.17426 0.45059 0.34851 1.00000
  Tl3 Tl 0.86471 0.02234 0.72941 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.13529 0.97766 0.27059 1.00000
  Ag1 Ag 0.42782 0.38387 0.85565 1.00000
  Ag2 Ag 0.57218 0.61613 0.14435 1.00000
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