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TiInCl5

Alexandria ALEX

Alex-ID: agm005752563 · Space group: C2/c (#15)

Basic Information

Formula
TiInCl5
Alex-ID
agm005752563
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
470.13
ų
Cell a
8.0638
Å
Cell b
8.0638
Å
Cell c
9.3001
Å
α angle
71.76
°
β angle
71.76
°
γ angle
56.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInCl5
Ti
2.00 · 14.3%
In
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-1.7366
eV/atom
Corrected total energy
-58.1796
eV
Raw total energy
-58.1796
eV

Electronic Structure

Indirect band gap
1.0492
eV
Direct band gap
1.0948
eV
DOS at Fermi level
-0.0222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

TiCl4 Ti(InCl3)2

Computed at

2023-07-14 00:58:58.589109

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: agm005752563).

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 agm005752563
data_agm005752563
_cell_length_a     8.06379
_cell_length_b     8.06379
_cell_length_c     9.30014
_cell_angle_alpha  71.76200
_cell_angle_beta   71.76200
_cell_angle_gamma  56.25571
_cell_volume       470.12606
_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 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  In1 In 0.43272 0.56728 0.75000 1.00000
  In2 In 0.56728 0.43272 0.25000 1.00000
  Cl1 Cl 0.32876 0.91831 0.87805 1.00000
  Cl2 Cl 0.32924 0.91534 0.48852 1.00000
  Cl3 Cl 0.91831 0.32876 0.37805 1.00000
  Cl4 Cl 0.88885 0.11115 0.75000 1.00000
  Cl5 Cl 0.08466 0.67076 0.01148 1.00000
  Cl6 Cl 0.91534 0.32924 0.98852 1.00000
  Cl7 Cl 0.11115 0.88885 0.25000 1.00000
  Cl8 Cl 0.08169 0.67124 0.62195 1.00000
  Cl9 Cl 0.67076 0.08466 0.51148 1.00000
  Cl10 Cl 0.67124 0.08169 0.12195 1.00000
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