Ba2Zr2Ta
Alexandria ALEXAlex-ID: agm002951884 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_106_spg139
Ba Zr Ta
2016-12-12 16:35:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002951884).
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 agm002951884
data_agm002951884
_cell_length_a 4.29163
_cell_length_b 4.29163
_cell_length_c 8.78986
_cell_angle_alpha 75.86994
_cell_angle_beta 75.86994
_cell_angle_gamma 90.00000
_cell_volume 151.93816
_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 0.75000 0.25000 0.50000 1.00000
Ba2 Ba 0.25000 0.75000 0.50000 1.00000
Zr1 Zr 0.42357 0.42357 0.15286 1.00000
Zr2 Zr 0.57643 0.57643 0.84714 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
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