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TiBr4

Alexandria ALEX

Alex-ID: agm002190898 · Space group: C2/c (#15)

Basic Information

Formula
TiBr4
Alex-ID
agm002190898
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
361.61
ų
Cell a
6.3968
Å
Cell b
7.9519
Å
Cell c
7.9519
Å
α angle
63.39
°
β angle
89.27
°
γ angle
89.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBr4
Br
8.00 · 80.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-1.1522
eV/atom
Corrected total energy
-40.6945
eV
Raw total energy
-40.6945
eV

Electronic Structure

Indirect band gap
1.8078
eV
Direct band gap
1.8905
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_16_spg15

Decomposition

TiBr4

Computed at

2023-03-27 05:18:20.039173

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: agm002190898).

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 agm002190898
data_agm002190898
_cell_length_a     6.39681
_cell_length_b     7.95188
_cell_length_c     7.95189
_cell_angle_alpha  63.39273
_cell_angle_beta   89.26772
_cell_angle_gamma  89.26770
_cell_volume       361.60912
_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 0.93225 0.49297 0.29759 1.00000
  Br2 Br 0.56775 0.70241 0.50703 1.00000
  Br3 Br 0.06775 0.50703 0.70241 1.00000
  Br4 Br 0.43225 0.29759 0.49297 1.00000
  Br5 Br 0.60612 0.28184 0.94813 1.00000
  Br6 Br 0.89388 0.05187 0.71816 1.00000
  Br7 Br 0.39388 0.71816 0.05187 1.00000
  Br8 Br 0.10612 0.94813 0.28184 1.00000
  Ti1 Ti 0.75000 0.35014 0.64986 1.00000
  Ti2 Ti 0.25000 0.64986 0.35014 1.00000
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