Navigation

HEAS Data Platform · Materials Science Database

Li5(TlIn)3

Alexandria ALEX

Alex-ID: agm005684367 · Space group: P-62m (#189)

Basic Information

Formula
Li5(TlIn)3
Alex-ID
agm005684367
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
283.88
ų
Cell a
4.7946
Å
Cell b
8.2685
Å
Cell c
8.2685
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(TlIn)3
Li
5.00 · 45.5%
Tl
3.00 · 27.3%
In
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2949
eV/atom
Formation energy
0.0633
eV/atom
Corrected total energy
-24.2805
eV
Raw total energy
-24.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

LiTl Tl LiIn

Computed at

2023-06-23 00:51:03.778584

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: agm005684367).

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 agm005684367
data_agm005684367
_cell_length_a     4.79462
_cell_length_b     8.26853
_cell_length_c     8.26853
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00017
_cell_angle_gamma  90.00027
_cell_volume       283.88410
_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 0.50000 0.66667 0.33333 1.00000
  Li2 Li 0.50000 0.33333 0.66667 1.00000
  Li3 Li 0.50000 0.37824 1.00000 1.00000
  Li4 Li 0.50000 0.62176 0.62176 1.00000
  Li5 Li 0.50000 0.00000 0.37824 1.00000
  Tl1 Tl 1.00000 0.54639 1.00000 1.00000
  Tl2 Tl 1.00000 0.00000 0.54639 1.00000
  Tl3 Tl 0.00000 0.45361 0.45361 1.00000
  In1 In 0.50000 0.77654 0.00000 1.00000
  In2 In 0.50000 0.22346 0.22346 1.00000
  In3 In 0.50000 0.00000 0.77654 1.00000
Get direct link