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TiBrO

Alexandria ALEX

Alex-ID: agm005249346 · Space group: P2/m (#10)

Basic Information

Formula
TiBrO
Alex-ID
agm005249346
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.58
ų
Cell a
3.3993
Å
Cell b
7.7253
Å
Cell c
10.4713
Å
α angle
72.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBrO
Ti
4.00 · 33.3%
Br
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.8633
eV/atom
Formation energy
-1.5174
eV/atom
Corrected total energy
-76.3130
eV
Raw total energy
-73.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.6268
Total magnetisation
1.4310
μB

Additional Information

Prototype ID

ABC_7502_spg10

Decomposition

Ti2O3 TiBr3

Computed at

2023-05-06 01:14:45.657964

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: agm005249346).

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 agm005249346
data_agm005249346
_cell_length_a     3.39929
_cell_length_b     7.72528
_cell_length_c     10.47131
_cell_angle_alpha  72.72614
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.57855
_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 0.00000 0.35889 0.74044 1.00000
  Ti2 Ti 0.00000 0.64111 0.25956 1.00000
  Ti3 Ti 0.00000 0.92144 0.89194 1.00000
  Ti4 Ti 0.00000 0.07856 0.10806 1.00000
  Br1 Br 0.00000 0.90797 0.35724 1.00000
  Br2 Br 0.00000 0.62650 0.83173 1.00000
  Br3 Br 0.00000 0.37350 0.16827 1.00000
  Br4 Br 0.00000 0.09203 0.64276 1.00000
  O1 O 0.00000 0.83756 0.08476 1.00000
  O2 O 0.00000 0.50084 0.43505 1.00000
  O3 O 0.00000 0.49916 0.56495 1.00000
  O4 O 0.00000 0.16244 0.91524 1.00000
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