TiPBr
Alexandria ALEXAlex-ID: agm002125656 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2855_spg8
TiP2 TiBr4 TiP
2021-11-15 04:50:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002125656).
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 agm002125656
data_agm002125656
_cell_length_a 4.88417
_cell_length_b 3.43610
_cell_length_c 18.53068
_cell_angle_alpha 90.00000
_cell_angle_beta 90.79186
_cell_angle_gamma 90.00000
_cell_volume 310.96141
_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
P1 P 0.84114 0.00000 0.96095 1.00000
P2 P 0.84114 0.50000 0.46095 1.00000
P3 P 0.30031 0.00000 0.00062 1.00000
P4 P 0.30031 0.50000 0.50062 1.00000
Br1 Br 0.26584 0.00000 0.81272 1.00000
Br2 Br 0.26584 0.50000 0.31272 1.00000
Br3 Br 0.74902 0.00000 0.14173 1.00000
Br4 Br 0.74902 0.50000 0.64173 1.00000
Ti1 Ti 0.63774 0.00000 0.53739 1.00000
Ti2 Ti 0.63774 0.50000 0.03739 1.00000
Ti3 Ti 0.14904 0.00000 0.41496 1.00000
Ti4 Ti 0.14904 0.50000 0.91496 1.00000
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