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Li2Tl3

Alexandria ALEX

Alex-ID: agm005508306 · Space group: Fdd2 (#43)

Basic Information

Formula
Li2Tl3
Alex-ID
agm005508306
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
243.87
ų
Cell a
9.1396
Å
Cell b
7.9835
Å
Cell c
6.2086
Å
α angle
79.10
°
β angle
59.06
°
γ angle
41.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tl3
Li
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-23.1216
eV
Raw total energy
-23.1216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
4.0133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

LiTl Tl

Computed at

2023-03-20 07:01:50.187663

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: agm005508306).

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 agm005508306
data_agm005508306
_cell_length_a     9.13957
_cell_length_b     7.98352
_cell_length_c     6.20862
_cell_angle_alpha  79.09642
_cell_angle_beta   59.06391
_cell_angle_gamma  41.83967
_cell_volume       243.86816
_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 0.21036 0.88959 0.35208 1.00000
  Li2 Li 0.54798 0.35208 0.88959 1.00000
  Li3 Li 0.36041 0.03964 0.70202 1.00000
  Li4 Li 0.89792 0.70202 0.03964 1.00000
  Tl1 Tl 0.73987 0.46772 0.36711 1.00000
  Tl2 Tl 0.42529 0.36711 0.46772 1.00000
  Tl3 Tl 0.78228 0.51013 0.82471 1.00000
  Tl4 Tl 0.88289 0.82471 0.51013 1.00000
  Tl5 Tl 0.07650 0.92350 0.92350 1.00000
  Tl6 Tl 0.32650 0.17350 0.17350 1.00000
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