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TiInBr4

Alexandria ALEX

Alex-ID: agm005794331 · Space group: C2/m (#12)

Basic Information

Formula
TiInBr4
Alex-ID
agm005794331
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.02
ų
Cell a
3.9281
Å
Cell b
7.0840
Å
Cell c
8.0392
Å
α angle
105.93
°
β angle
89.98
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInBr4
Ti
1.00 · 16.7%
In
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.9869
eV/atom
Corrected total energy
-23.2775
eV
Raw total energy
-23.2775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
3.3449
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC4_260_spg12

Decomposition

InBr TiBr3

Computed at

2023-08-05 04:31:38.543025

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: agm005794331).

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 agm005794331
data_agm005794331
_cell_length_a     3.92810
_cell_length_b     7.08396
_cell_length_c     8.03917
_cell_angle_alpha  105.93376
_cell_angle_beta   89.98046
_cell_angle_gamma  106.05796
_cell_volume       206.02132
_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 0.99991 0.00002 0.99997 1.00000
  In1 In 0.50016 0.99997 0.49994 1.00000
  Br1 Br 0.87922 0.75719 0.69512 1.00000
  Br2 Br 0.12077 0.24278 0.30491 1.00000
  Br3 Br 0.39095 0.78170 0.08350 1.00000
  Br4 Br 0.60892 0.21825 0.91651 1.00000
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