Ta2As2Br
Alexandria ALEXAlex-ID: agm005407770 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5_spg139
TaAs2 TaAs TaBr5
2023-03-17 09:51:34.171317
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005407770).
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 agm005407770
data_agm005407770
_cell_length_a 6.37732
_cell_length_b 6.37732
_cell_length_c 6.37732
_cell_angle_alpha 138.70755
_cell_angle_beta 138.70755
_cell_angle_gamma 59.82106
_cell_volume 111.80260
_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 0.62817 0.62817 0.00000 1.00000
Ta2 Ta 0.37183 0.37183 0.00000 1.00000
As1 As 0.25000 0.75000 0.50000 1.00000
As2 As 0.75000 0.25000 0.50000 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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