BaTa5
Alexandria ALEXAlex-ID: agm005482043 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5_2_spg8
Ta Ba
2023-03-18 06:50:18.663713
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005482043).
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 agm005482043
data_agm005482043
_cell_length_a 6.57898
_cell_length_b 6.57898
_cell_length_c 7.16994
_cell_angle_alpha 73.29763
_cell_angle_beta 73.29763
_cell_angle_gamma 26.31115
_cell_volume 131.42732
_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
Ba1 Ba 0.01509 0.01509 0.97801 1.00000
Ta1 Ta 0.67777 0.67777 0.60506 1.00000
Ta2 Ta 0.33538 0.33538 0.35113 1.00000
Ta3 Ta 0.35115 0.35115 0.72053 1.00000
Ta4 Ta 0.05527 0.05527 0.40730 1.00000
Ta5 Ta 0.73200 0.73200 0.10463 1.00000
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