TiBr5
Alexandria ALEXAlex-ID: agm002190899 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_91_spg2
TiBr4 Br
2018-06-18 17:51:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190899).
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
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# CIF generated by HEAS from Alexandria entry agm002190899
data_agm002190899
_cell_length_a 7.12931
_cell_length_b 6.74064
_cell_length_c 10.94583
_cell_angle_alpha 109.77418
_cell_angle_beta 92.08751
_cell_angle_gamma 113.04867
_cell_volume 446.73549
_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 0.93162 0.44538 0.66424 1.00000
Br2 Br 0.23094 0.16509 0.47241 1.00000
Br3 Br 0.06838 0.55462 0.33576 1.00000
Br4 Br 0.59090 0.51169 0.18345 1.00000
Br5 Br 0.40910 0.48831 0.81655 1.00000
Br6 Br 0.75313 0.07879 0.27843 1.00000
Br7 Br 0.76906 0.83491 0.52759 1.00000
Br8 Br 0.10753 0.86043 0.11967 1.00000
Br9 Br 0.89247 0.13957 0.88033 1.00000
Br10 Br 0.24687 0.92121 0.72157 1.00000
Ti1 Ti 0.06843 0.17836 0.70551 1.00000
Ti2 Ti 0.93157 0.82164 0.29449 1.00000
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