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Ti2In5Cl12

Alexandria ALEX

Alex-ID: agm005652280 · Space group: C2/m (#12)

Basic Information

Formula
Ti2In5Cl12
Alex-ID
agm005652280
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
623.10
ų
Cell a
7.2829
Å
Cell b
9.2916
Å
Cell c
10.3044
Å
α angle
102.64
°
β angle
90.00
°
γ angle
113.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2In5Cl12
Ti
2.00 · 10.5%
In
5.00 · 26.3%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-1.5193
eV/atom
Corrected total energy
-73.5506
eV
Raw total energy
-73.5506
eV

Electronic Structure

Indirect band gap
0.3745
eV
Direct band gap
0.4044
eV
DOS at Fermi level
-0.0653
Total magnetisation
0.9021
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Ti(InCl3)2 In

Computed at

2023-06-23 05:38:54.238108

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: agm005652280).

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 agm005652280
data_agm005652280
_cell_length_a     7.28289
_cell_length_b     9.29160
_cell_length_c     10.30435
_cell_angle_alpha  102.64213
_cell_angle_beta   90.00000
_cell_angle_gamma  113.07319
_cell_volume       623.09571
_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 0.75979 1.00000 0.00000 1.00000
  Ti2 Ti 0.24021 0.00000 1.00000 1.00000
  In1 In 0.30025 0.60050 0.63662 1.00000
  In2 In 0.31305 0.62610 0.20809 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.68695 0.37390 0.79191 1.00000
  In5 In 0.69975 0.39950 0.36338 1.00000
  Cl1 Cl 0.99958 0.99916 0.16779 1.00000
  Cl2 Cl 0.10796 0.72442 0.94423 1.00000
  Cl3 Cl 0.61647 0.72442 0.94423 1.00000
  Cl4 Cl 0.09822 0.69362 0.42572 1.00000
  Cl5 Cl 0.59540 0.69362 0.42572 1.00000
  Cl6 Cl 0.50087 0.00174 0.84071 1.00000
  Cl7 Cl 0.49913 0.99826 0.15929 1.00000
  Cl8 Cl 0.90178 0.30638 0.57428 1.00000
  Cl9 Cl 0.40460 0.30638 0.57428 1.00000
  Cl10 Cl 0.89204 0.27558 0.05577 1.00000
  Cl11 Cl 0.38353 0.27558 0.05577 1.00000
  Cl12 Cl 0.00042 0.00084 0.83221 1.00000
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