BaY5Zr6
Alexandria ALEXAlex-ID: agm012425663 · Space group: P-31m (#162)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_281_spg12
Ba Y Zr
2024-07-14 12:09:07.169605
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012425663).
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 agm012425663
data_agm012425663
_cell_length_a 5.91154
_cell_length_b 5.91154
_cell_length_c 11.06729
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 334.94484
_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 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.66667 0.33333 0.00000 1.00000
Y2 Y 0.33333 0.66667 0.00000 1.00000
Y3 Y 0.33333 0.66667 0.50000 1.00000
Y4 Y 0.66667 0.33333 0.50000 1.00000
Y5 Y 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.35953 0.00000 0.25488 1.00000
Zr2 Zr 0.00000 0.64047 0.74512 1.00000
Zr3 Zr 0.64047 0.00000 0.74512 1.00000
Zr4 Zr 0.64047 0.64047 0.25488 1.00000
Zr5 Zr 0.00000 0.35953 0.25488 1.00000
Zr6 Zr 0.35953 0.35953 0.74512 1.00000
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