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Li2Tl3InBr6

Alexandria ALEX

Alex-ID: agm004597337 · Space group: C2/m (#12)

Basic Information

Formula
Li2Tl3InBr6
Alex-ID
agm004597337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.57
ų
Cell a
4.5244
Å
Cell b
9.3691
Å
Cell c
10.0059
Å
α angle
106.33
°
β angle
103.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tl3InBr6
Li
2.00 · 16.7%
Tl
3.00 · 25.0%
In
1.00 · 8.3%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-1.0054
eV/atom
Corrected total energy
-35.7987
eV
Raw total energy
-35.7987
eV

Electronic Structure

Indirect band gap
2.1413
eV
Direct band gap
2.2148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

TlBr LiBr InBr

Computed at

2022-06-27 17:37:17.701615

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: agm004597337).

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 agm004597337
data_agm004597337
_cell_length_a     4.52443
_cell_length_b     9.36908
_cell_length_c     10.00591
_cell_angle_alpha  106.33304
_cell_angle_beta   103.06685
_cell_angle_gamma  90.00000
_cell_volume       395.57311
_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 0.82523 0.60236 0.65046 1.00000
  Li2 Li 0.17477 0.39764 0.34954 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.83794 0.16696 0.67587 1.00000
  Tl3 Tl 0.16206 0.83304 0.32413 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.32796 0.91543 0.65592 1.00000
  Br2 Br 0.68399 0.56119 0.36798 1.00000
  Br3 Br 0.67204 0.08457 0.34408 1.00000
  Br4 Br 0.03442 0.27190 0.06883 1.00000
  Br5 Br 0.96558 0.72810 0.93117 1.00000
  Br6 Br 0.31601 0.43881 0.63202 1.00000
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