TiBrO
Alexandria ALEXAlex-ID: agm005249346 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7502_spg10
Ti2O3 TiBr3
2023-05-06 01:14:45.657964
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249346).
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
@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…
# 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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