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TiBr3

Alexandria ALEX

Alex-ID: agm002190892 · Space group: P6_3/m (#176)

Basic Information

Formula
TiBr3
Alex-ID
agm002190892
Elements
2
Sites
8
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
309.36
ų
Cell a
3.3412
Å
Cell b
10.3501
Å
Cell c
10.3381
Å
α angle
120.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBr3
Br
6.00 · 75.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0943
eV/atom
Formation energy
-1.1300
eV/atom
Corrected total energy
-34.8675
eV
Raw total energy
-34.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.2741
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3_34_spg176

Decomposition

TiBr3

Computed at

2018-06-01 10:03:02

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: agm002190892).

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 agm002190892
data_agm002190892
_cell_length_a     3.34121
_cell_length_b     10.35009
_cell_length_c     10.33813
_cell_angle_alpha  120.08286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.35514
_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
  Br1 Br 0.25000 0.45217 0.17815 1.00000
  Br2 Br 0.75000 0.17823 0.72537 1.00000
  Br3 Br 0.75000 0.54783 0.82185 1.00000
  Br4 Br 0.25000 0.82177 0.27463 1.00000
  Br5 Br 0.25000 0.72586 0.54790 1.00000
  Br6 Br 0.75000 0.27414 0.45210 1.00000
  Ti1 Ti 0.25000 0.33344 0.66658 1.00000
  Ti2 Ti 0.75000 0.66656 0.33342 1.00000
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