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TiBr5

Alexandria ALEX

Alex-ID: agm002190899 · Space group: P-1 (#2)

Basic Information

Formula
TiBr5
Alex-ID
agm002190899
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
446.74
ų
Cell a
7.1293
Å
Cell b
6.7406
Å
Cell c
10.9458
Å
α angle
109.77
°
β angle
92.09
°
γ angle
113.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBr5
Br
10.00 · 83.3%
Ti
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.8638
eV/atom
Corrected total energy
-42.8841
eV
Raw total energy
-42.8840
eV

Electronic Structure

Indirect band gap
0.2769
eV
Direct band gap
0.3079
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB5_91_spg2

Decomposition

TiBr4 Br

Computed at

2018-06-18 17:51:07

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: agm002190899).

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 agm002190899
data_agm002190899
_cell_length_a     7.12931
_cell_length_b     6.74064
_cell_length_c     10.94583
_cell_angle_alpha  109.77418
_cell_angle_beta   92.08751
_cell_angle_gamma  113.04867
_cell_volume       446.73549
_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 0.93162 0.44538 0.66424 1.00000
  Br2 Br 0.23094 0.16509 0.47241 1.00000
  Br3 Br 0.06838 0.55462 0.33576 1.00000
  Br4 Br 0.59090 0.51169 0.18345 1.00000
  Br5 Br 0.40910 0.48831 0.81655 1.00000
  Br6 Br 0.75313 0.07879 0.27843 1.00000
  Br7 Br 0.76906 0.83491 0.52759 1.00000
  Br8 Br 0.10753 0.86043 0.11967 1.00000
  Br9 Br 0.89247 0.13957 0.88033 1.00000
  Br10 Br 0.24687 0.92121 0.72157 1.00000
  Ti1 Ti 0.06843 0.17836 0.70551 1.00000
  Ti2 Ti 0.93157 0.82164 0.29449 1.00000
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