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Ti(In3Cl4)2

Alexandria ALEX

Alex-ID: agm072963873 · Space group: P-1 (#2)

Basic Information

Formula
Ti(In3Cl4)2
Alex-ID
agm072963873
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
454.47
ų
Cell a
7.0913
Å
Cell b
8.9282
Å
Cell c
8.6780
Å
α angle
112.92
°
β angle
84.66
°
γ angle
115.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(In3Cl4)2
Ti
1.00 · 6.7%
In
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-1.2183
eV/atom
Corrected total energy
-52.8184
eV
Raw total energy
-52.8184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.2878
Total magnetisation
1.7864
μB

Additional Information

Prototype ID

AB6C8_1080_spg1

Decomposition

Ti(InCl3)2 InCl In

Computed at

2024-10-05 23:18:04.075211

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: agm072963873).

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 agm072963873
data_agm072963873
_cell_length_a     7.09134
_cell_length_b     8.92819
_cell_length_c     8.67798
_cell_angle_alpha  112.92036
_cell_angle_beta   84.66138
_cell_angle_gamma  115.60639
_cell_volume       454.46930
_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
  In1 In 0.79715 0.43770 0.83382 1.00000
  In2 In 0.62555 0.31861 0.22375 1.00000
  In3 In 0.08470 0.20875 0.61111 1.00000
  In4 In 0.20285 0.56230 0.16618 1.00000
  In5 In 0.37445 0.68139 0.77625 1.00000
  In6 In 0.91530 0.79125 0.38889 1.00000
  Cl1 Cl 0.28129 0.24029 0.92608 1.00000
  Cl2 Cl 0.71871 0.75971 0.07392 1.00000
  Cl3 Cl 0.73818 0.03530 0.87151 1.00000
  Cl4 Cl 0.99466 0.23865 0.26834 1.00000
  Cl5 Cl 0.47960 0.69140 0.44799 1.00000
  Cl6 Cl 0.26182 0.96470 0.12849 1.00000
  Cl7 Cl 0.00534 0.76135 0.73166 1.00000
  Cl8 Cl 0.52040 0.30860 0.55201 1.00000
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