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Ti3(BrO)4

Alexandria ALEX

Alex-ID: agm076603712 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ti3(BrO)4
Alex-ID
agm076603712
Elements
3
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
857.81
ų
Cell a
10.4022
Å
Cell b
9.8728
Å
Cell c
11.0542
Å
α angle
94.12
°
β angle
120.07
°
γ angle
112.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(BrO)4
Ti
6.00 · 27.3%
Br
8.00 · 36.4%
O
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-2.4403
eV/atom
Corrected total energy
-154.1037
eV
Raw total energy
-148.4854
eV

Electronic Structure

Indirect band gap
2.5423
eV
Direct band gap
2.5644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_750_spg1

Decomposition

TiBr4 TiO2

Computed at

2025-04-02 12:14:53.905625

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: agm076603712).

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 agm076603712
data_agm076603712
_cell_length_a     10.40222
_cell_length_b     9.87276
_cell_length_c     11.05424
_cell_angle_alpha  94.11533
_cell_angle_beta   120.07114
_cell_angle_gamma  112.41496
_cell_volume       857.81457
_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 0.90151 0.80892 0.91660 1.00000
  Ti2 Ti 0.12261 0.63608 0.50555 1.00000
  Ti3 Ti 0.18983 0.75302 0.23851 1.00000
  Ti4 Ti 0.25968 0.27459 0.83453 1.00000
  Ti5 Ti 0.01482 0.86969 0.65871 1.00000
  Ti6 Ti 0.47166 0.61123 0.79168 1.00000
  Br1 Br 0.95674 0.05770 0.02154 1.00000
  Br2 Br 0.51297 0.76200 0.99614 1.00000
  Br3 Br 0.89471 0.37814 0.38920 1.00000
  Br4 Br 0.76454 0.82702 0.43920 1.00000
  Br5 Br 0.03307 0.32142 0.78220 1.00000
  Br6 Br 0.43283 0.99805 0.34990 1.00000
  Br7 Br 0.25087 0.55720 0.19084 1.00000
  Br8 Br 0.43528 0.31519 0.08919 1.00000
  O1 O 0.96809 0.81794 0.79201 1.00000
  O2 O 0.09451 0.75269 0.61489 1.00000
  O3 O 0.31956 0.63271 0.62632 1.00000
  O4 O 0.67484 0.67803 0.81667 1.00000
  O5 O 0.38201 0.40827 0.78196 1.00000
  O6 O 0.12863 0.71780 0.36492 1.00000
  O7 O 0.02037 0.74710 0.06689 1.00000
  O8 O 0.17085 0.07522 0.73253 1.00000
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