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Ti2InCl6

Alexandria ALEX

Alex-ID: agm005709492 · Space group: P-31m (#162)

Basic Information

Formula
Ti2InCl6
Alex-ID
agm005709492
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
250.98
ų
Cell a
7.6270
Å
Cell b
6.1642
Å
Cell c
6.1642
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2InCl6
Ti
2.00 · 22.2%
In
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-1.7732
eV/atom
Corrected total energy
-42.0411
eV
Raw total energy
-42.0411
eV

Electronic Structure

Indirect band gap
0.0722
eV
Direct band gap
0.0835
eV
DOS at Fermi level
3.8311
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_187_spg162

Decomposition

TiCl3 In

Computed at

2023-07-06 19:26:52.985151

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: agm005709492).

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 agm005709492
data_agm005709492
_cell_length_a     7.62701
_cell_length_b     6.16417
_cell_length_c     6.16416
_cell_angle_alpha  120.00010
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00021
_cell_volume       250.97652
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.68859 0.65311 0.65311 1.00000
  Cl2 Cl 0.31141 0.65310 1.00000 1.00000
  Cl3 Cl 0.31141 1.00000 0.65310 1.00000
  Cl4 Cl 0.68859 0.34690 0.00000 1.00000
  Cl5 Cl 0.31141 0.34689 0.34689 1.00000
  Cl6 Cl 0.68859 0.00000 0.34690 1.00000
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