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TiI3Br5

Alexandria ALEX

Alex-ID: agm072393409 · Space group: P1 (#1)

Basic Information

Formula
TiI3Br5
Alex-ID
agm072393409
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
524.71
ų
Cell a
9.8116
Å
Cell b
8.4029
Å
Cell c
7.1372
Å
α angle
91.09
°
β angle
91.89
°
γ angle
63.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiI3Br5
Ti
1.00 · 11.1%
I
3.00 · 33.3%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0595
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-26.4804
eV
Raw total energy
-26.4804
eV

Electronic Structure

Indirect band gap
1.1059
eV
Direct band gap
1.1305
eV
DOS at Fermi level
-0.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_866_spg38

Decomposition

I2Br TiBr4 I

Computed at

2024-09-25 04:13:35.641088

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: agm072393409).

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 agm072393409
data_agm072393409
_cell_length_a     9.81161
_cell_length_b     8.40287
_cell_length_c     7.13717
_cell_angle_alpha  91.08689
_cell_angle_beta   91.89482
_cell_angle_gamma  63.15238
_cell_volume       524.71053
_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 0.00706 0.08511 0.96127 1.00000
  I1 I 0.41980 0.33354 0.31523 1.00000
  I2 I 0.64915 0.66297 0.06777 1.00000
  I3 I 0.33066 0.63737 0.52594 1.00000
  Br1 Br 0.03525 0.19504 0.25354 1.00000
  Br2 Br 0.77736 0.29495 0.81500 1.00000
  Br3 Br 0.99749 0.81589 0.99526 1.00000
  Br4 Br 0.56739 0.93391 0.28767 1.00000
  Br5 Br 0.21585 0.04121 0.77832 1.00000
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