Na2(TiBr3)3
Alexandria ALEXAlex-ID: agm005606793 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_29_spg12
TiBr2 TiBr3 NaBr
2023-06-14 08:30:38.105987
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606793).
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 agm005606793
data_agm005606793
_cell_length_a 9.98076
_cell_length_b 9.96269
_cell_length_c 9.96269
_cell_angle_alpha 118.69095
_cell_angle_beta 101.31294
_cell_angle_gamma 101.31294
_cell_volume 802.11733
_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
Na1 Na 0.14270 0.54852 0.21912 1.00000
Na2 Na 0.85730 0.78088 0.45148 1.00000
Na3 Na 0.85730 0.45148 0.78088 1.00000
Na4 Na 0.14270 0.21912 0.54852 1.00000
Ti1 Ti 0.36682 0.15370 0.15370 1.00000
Ti2 Ti 0.63318 0.84630 0.84630 1.00000
Ti3 Ti 0.64197 0.04907 0.22737 1.00000
Ti4 Ti 0.35803 0.77263 0.95093 1.00000
Ti5 Ti 0.35803 0.95093 0.77263 1.00000
Ti6 Ti 0.64197 0.22737 0.04907 1.00000
Br1 Br 0.50000 0.20618 0.79382 1.00000
Br2 Br 0.16823 0.48591 0.89557 1.00000
Br3 Br 0.16823 0.89557 0.48591 1.00000
Br4 Br 0.83177 0.51409 0.10443 1.00000
Br5 Br 0.79017 0.68561 0.68561 1.00000
Br6 Br 0.20983 0.31439 0.31439 1.00000
Br7 Br 0.51950 0.42290 0.20968 1.00000
Br8 Br 0.48050 0.79032 0.57710 1.00000
Br9 Br 0.48050 0.57710 0.79032 1.00000
Br10 Br 0.51950 0.20968 0.42290 1.00000
Br11 Br 0.17268 0.68460 0.68460 1.00000
Br12 Br 0.80812 0.89795 0.10304 1.00000
Br13 Br 0.80812 0.10304 0.89795 1.00000
Br14 Br 0.19188 0.10205 0.89696 1.00000
Br15 Br 0.19188 0.89696 0.10205 1.00000
Br16 Br 0.50000 0.79382 0.20618 1.00000
Br17 Br 0.82732 0.31540 0.31540 1.00000
Br18 Br 0.83177 0.10443 0.51409 1.00000
