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LiTl6In

Alexandria ALEX

Alex-ID: agm003773449 · Space group: C2/m (#12)

Basic Information

Formula
LiTl6In
Alex-ID
agm003773449
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.26
ų
Cell a
5.8692
Å
Cell b
5.8692
Å
Cell c
7.5504
Å
α angle
76.19
°
β angle
76.19
°
γ angle
86.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl6In
Li
1.00 · 12.5%
Tl
6.00 · 75.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-18.2503
eV
Raw total energy
-18.2503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0744
eV
DOS at Fermi level
3.7841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_340_spg12

Decomposition

Tl LiIn

Computed at

2022-04-20 03:30:17.420688

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: agm003773449).

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 agm003773449
data_agm003773449
_cell_length_a     5.86919
_cell_length_b     5.86919
_cell_length_c     7.55041
_cell_angle_alpha  76.18633
_cell_angle_beta   76.18633
_cell_angle_gamma  86.75062
_cell_volume       245.26463
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.10023 0.68629 0.30536 1.00000
  Tl2 Tl 0.68629 0.10023 0.30536 1.00000
  Tl3 Tl 0.31371 0.89977 0.69464 1.00000
  Tl4 Tl 0.89977 0.31371 0.69464 1.00000
  Tl5 Tl 0.31718 0.31718 0.00326 1.00000
  Tl6 Tl 0.68282 0.68282 0.99674 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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