Zr2TaBr
Alexandria ALEXAlex-ID: agm004166552 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_21_spg71
Zr Ta ZrBr
2022-11-10 10:59:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004166552).
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 agm004166552
data_agm004166552
_cell_length_a 6.16587
_cell_length_b 6.16587
_cell_length_c 6.16587
_cell_angle_alpha 148.73734
_cell_angle_beta 134.62132
_cell_angle_gamma 56.13656
_cell_volume 85.99293
_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 0.45582 0.45582 1.00000 1.00000
Zr1 Zr 0.02747 0.02747 0.00000 1.00000
Zr2 Zr 0.76163 0.26163 0.50000 1.00000
Ta1 Ta 0.25508 0.75508 0.50000 1.00000
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