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Ti(In2Cl3)2

Alexandria ALEX

Alex-ID: agm006100975 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Ti(In2Cl3)2
Alex-ID
agm006100975
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
652.42
ų
Cell a
8.3278
Å
Cell b
8.3278
Å
Cell c
9.4073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(In2Cl3)2
Ti
2.00 · 9.1%
In
8.00 · 36.4%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.2727
eV/atom
Corrected total energy
-80.9916
eV
Raw total energy
-80.9916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4039
Total magnetisation
3.9089
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Ti(InCl3)2 In

Computed at

2023-10-03 20:25:37

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: agm006100975).

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 agm006100975
data_agm006100975
_cell_length_a     8.32781
_cell_length_b     8.32781
_cell_length_c     9.40730
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       652.41904
_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 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  In1 In 0.34941 0.15059 0.25000 1.00000
  In2 In 0.15059 0.65059 0.75000 1.00000
  In3 In 0.65059 0.84941 0.75000 1.00000
  In4 In 0.84941 0.34941 0.75000 1.00000
  In5 In 0.34941 0.15059 0.75000 1.00000
  In6 In 0.15059 0.65059 0.25000 1.00000
  In7 In 0.84941 0.34941 0.25000 1.00000
  In8 In 0.65059 0.84941 0.25000 1.00000
  Cl1 Cl 0.26883 0.85950 0.50000 1.00000
  Cl2 Cl 0.76883 0.64050 0.00000 1.00000
  Cl3 Cl 0.64050 0.23117 0.00000 1.00000
  Cl4 Cl 0.14050 0.26883 0.50000 1.00000
  Cl5 Cl 0.00000 0.00000 0.23299 1.00000
  Cl6 Cl 0.50000 0.50000 0.26701 1.00000
  Cl7 Cl 0.35950 0.76883 0.00000 1.00000
  Cl8 Cl 0.00000 0.00000 0.76701 1.00000
  Cl9 Cl 0.23117 0.35950 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.73299 1.00000
  Cl11 Cl 0.85950 0.73117 0.50000 1.00000
  Cl12 Cl 0.73117 0.14050 0.50000 1.00000
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