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TiBrCl

Alexandria ALEX

Alex-ID: agm005602883 · Space group: C2/m (#12)

Basic Information

Formula
TiBrCl
Alex-ID
agm005602883
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.61
ų
Cell a
3.3442
Å
Cell b
6.1106
Å
Cell c
7.8778
Å
α angle
109.75
°
β angle
102.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBrCl
Ti
2.00 · 33.3%
Br
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.5078
eV/atom
Corrected total energy
-30.6903
eV
Raw total energy
-30.6903
eV

Electronic Structure

Indirect band gap
0.1401
eV
Direct band gap
0.2512
eV
DOS at Fermi level
1.3678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_77_spg12

Decomposition

TiBr2 TiCl2

Computed at

2023-06-17 05:15:29.729580

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: agm005602883).

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 agm005602883
data_agm005602883
_cell_length_a     3.34423
_cell_length_b     6.11061
_cell_length_c     7.87778
_cell_angle_alpha  109.75098
_cell_angle_beta   102.25465
_cell_angle_gamma  90.00000
_cell_volume       147.61073
_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 0.74814 0.68653 0.49629 1.00000
  Ti2 Ti 0.25186 0.31347 0.50371 1.00000
  Br1 Br 0.35180 0.00335 0.70361 1.00000
  Br2 Br 0.64820 0.99665 0.29639 1.00000
  Cl1 Cl 0.12901 0.48131 0.25803 1.00000
  Cl2 Cl 0.87099 0.51869 0.74197 1.00000
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