TaBr
Alexandria ALEXAlex-ID: agm004449688 · Space group: I-43m (#217)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2161_spg217
Ta3Br7 Ta
2022-05-29 14:33:40.654041
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004449688).
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 agm004449688
data_agm004449688
_cell_length_a 8.61612
_cell_length_b 8.61612
_cell_length_c 8.61612
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 639.63905
_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
Ta1 Ta 0.39300 0.39300 0.39300 1.00000
Ta2 Ta 0.39300 0.60700 0.60700 1.00000
Ta3 Ta 0.60700 0.39300 0.60700 1.00000
Ta4 Ta 0.60700 0.60700 0.39300 1.00000
Ta5 Ta 0.89300 0.89300 0.89300 1.00000
Ta6 Ta 0.89300 0.10700 0.10700 1.00000
Ta7 Ta 0.10700 0.89300 0.10700 1.00000
Ta8 Ta 0.10700 0.10700 0.89300 1.00000
Br1 Br 0.20699 0.20699 0.20699 1.00000
Br2 Br 0.20699 0.79301 0.79301 1.00000
Br3 Br 0.79301 0.20699 0.79301 1.00000
Br4 Br 0.79301 0.79301 0.20699 1.00000
Br5 Br 0.70699 0.70699 0.70699 1.00000
Br6 Br 0.70699 0.29301 0.29301 1.00000
Br7 Br 0.29301 0.70699 0.29301 1.00000
Br8 Br 0.29301 0.29301 0.70699 1.00000
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