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Ti(InBr2)3

Alexandria ALEX

Alex-ID: agm003579271 · Space group: Fmmm (#69)

Basic Information

Formula
Ti(InBr2)3
Alex-ID
agm003579271
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
370.59
ų
Cell a
7.3243
Å
Cell b
7.3243
Å
Cell c
8.4350
Å
α angle
110.23
°
β angle
110.23
°
γ angle
101.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(InBr2)3
Ti
1.00 · 10.0%
In
3.00 · 30.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-34.1022
eV
Raw total energy
-34.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.4942
Total magnetisation
1.0067
μB

Additional Information

Prototype ID

AB3C6_365_spg69

Decomposition

InBr TiBr3

Computed at

2022-04-02 16:33:18.440041

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: agm003579271).

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 agm003579271
data_agm003579271
_cell_length_a     7.32428
_cell_length_b     7.32428
_cell_length_c     8.43500
_cell_angle_alpha  110.23154
_cell_angle_beta   110.23154
_cell_angle_gamma  101.74085
_cell_volume       370.59135
_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 0.75000 0.25000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.25000 0.75000 0.50000 1.00000
  Br1 Br 0.67036 0.67036 0.74032 1.00000
  Br2 Br 0.93003 0.93003 0.25968 1.00000
  Br3 Br 0.06997 0.06997 0.74032 1.00000
  Br4 Br 0.32964 0.32964 0.25968 1.00000
  Br5 Br 0.77409 0.22591 0.00000 1.00000
  Br6 Br 0.22591 0.77409 0.00000 1.00000
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