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LiTi(TlCl3)2

Alexandria ALEX

Alex-ID: agm004934005 · Space group: R-3 (#148)

Basic Information

Formula
LiTi(TlCl3)2
Alex-ID
agm004934005
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
251.35
ų
Cell a
7.1020
Å
Cell b
7.1022
Å
Cell c
7.0654
Å
α angle
59.83
°
β angle
59.84
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi(TlCl3)2
Li
1.00 · 10.0%
Ti
1.00 · 10.0%
Tl
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-1.7544
eV/atom
Corrected total energy
-39.6081
eV
Raw total energy
-39.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
7.3509
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

Ti2(TlCl3)3 LiCl TlCl

Computed at

2022-07-25 14:15:55.986960

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: agm004934005).

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 agm004934005
data_agm004934005
_cell_length_a     7.10204
_cell_length_b     7.10219
_cell_length_c     7.06542
_cell_angle_alpha  59.83287
_cell_angle_beta   59.83884
_cell_angle_gamma  59.98803
_cell_volume       251.34916
_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 0.81613 0.81615 0.55164 1.00000
  Ti1 Ti 0.31621 0.31620 0.05138 1.00000
  Tl1 Tl 0.56569 0.56592 0.30274 1.00000
  Tl2 Tl 0.06609 0.06586 0.80194 1.00000
  Cl1 Cl 0.55665 0.10569 0.29487 1.00000
  Cl2 Cl 0.10528 0.04327 0.29461 1.00000
  Cl3 Cl 0.04292 0.55749 0.29400 1.00000
  Cl4 Cl 0.52689 0.58938 0.80790 1.00000
  Cl5 Cl 0.58974 0.07517 0.80848 1.00000
  Cl6 Cl 0.07599 0.52648 0.80765 1.00000
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