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Ti(InBr2)4

Alexandria ALEX

Alex-ID: agm097947425 · Space group: P1 (#1)

Basic Information

Formula
Ti(InBr2)4
Alex-ID
agm097947425
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
525.27
ų
Cell a
6.0455
Å
Cell b
9.7870
Å
Cell c
9.4865
Å
α angle
108.75
°
β angle
93.90
°
γ angle
96.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(InBr2)4
Ti
1.00 · 7.7%
In
4.00 · 30.8%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.8148
eV/atom
Corrected total energy
-42.9483
eV
Raw total energy
-42.9483
eV

Electronic Structure

Indirect band gap
0.8060
eV
Direct band gap
0.8590
eV
DOS at Fermi level
-0.1463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_13_spg65

Decomposition

Ti(InBr3)2 InBr

Computed at

2025-06-22 18:06:38

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: agm097947425).

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 agm097947425
data_agm097947425
_cell_length_a     6.04549
_cell_length_b     9.78700
_cell_length_c     9.48647
_cell_angle_alpha  108.75006
_cell_angle_beta   93.90475
_cell_angle_gamma  96.16894
_cell_volume       525.27292
_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 0.41266 0.05576 0.08623 1.00000
  In1 In 0.65968 0.85301 0.87115 1.00000
  In2 In 0.12325 0.47509 0.94664 1.00000
  In3 In 0.59469 0.47846 0.43248 1.00000
  In4 In 0.28300 0.90285 0.46334 1.00000
  Br1 Br 0.61779 0.92637 0.23535 1.00000
  Br2 Br 0.72045 0.24717 0.12104 1.00000
  Br3 Br 0.56638 0.55026 0.80544 1.00000
  Br4 Br 0.75151 0.82009 0.57923 1.00000
  Br5 Br 0.22475 0.17774 0.30213 1.00000
  Br6 Br 0.20731 0.57995 0.28855 1.00000
  Br7 Br 0.10824 0.81816 0.99291 1.00000
  Br8 Br 0.23030 0.11508 0.87549 1.00000
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