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Ti2TlCl6

Alexandria ALEX

Alex-ID: agm005709485 · Space group: P-31m (#162)

Basic Information

Formula
Ti2TlCl6
Alex-ID
agm005709485
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
254.37
ų
Cell a
7.6979
Å
Cell b
6.1770
Å
Cell c
6.1770
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2TlCl6
Ti
2.00 · 22.2%
Tl
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-1.8270
eV/atom
Corrected total energy
-42.1224
eV
Raw total energy
-42.1224
eV

Electronic Structure

Indirect band gap
0.0819
eV
Direct band gap
0.0945
eV
DOS at Fermi level
4.1257
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_187_spg162

Decomposition

Ti2(TlCl3)3 TiCl3 TiCl2

Computed at

2023-07-06 19:25:42.189832

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: agm005709485).

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 agm005709485
data_agm005709485
_cell_length_a     7.69793
_cell_length_b     6.17705
_cell_length_c     6.17705
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00024
_cell_angle_gamma  90.00025
_cell_volume       254.37009
_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
  Ti1 Ti 0.50000 0.66667 0.33333 1.00000
  Ti2 Ti 0.50000 0.33333 0.66667 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.68674 0.65205 0.65205 1.00000
  Cl2 Cl 0.31326 0.65205 1.00000 1.00000
  Cl3 Cl 0.31326 1.00000 0.65205 1.00000
  Cl4 Cl 0.68674 0.34795 0.00000 1.00000
  Cl5 Cl 0.31326 0.34795 0.34795 1.00000
  Cl6 Cl 0.68674 0.00000 0.34795 1.00000
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