Sr3YZr4O12
Alexandria ALEXAlex-ID: agm045484813 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_7_spg6
Y4Zr3O12 SrZrO3 Zr3O Y2O3
2025-02-25 07:53:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045484813).
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 agm045484813
data_agm045484813
_cell_length_a 5.76262
_cell_length_b 8.25892
_cell_length_c 5.91525
_cell_angle_alpha 90.00000
_cell_angle_beta 89.91518
_cell_angle_gamma 90.00000
_cell_volume 281.52410
_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
Sr1 Sr 0.00412 0.00000 0.04219 1.00000
Sr2 Sr 0.50658 0.50000 0.46550 1.00000
Sr3 Sr 0.98870 0.50000 0.95480 1.00000
Y1 Y 0.48536 0.00000 0.56424 1.00000
Zr1 Zr 0.50172 0.75134 0.00452 1.00000
Zr2 Zr 0.99644 0.24785 0.49831 1.00000
Zr3 Zr 0.50172 0.24866 0.00452 1.00000
Zr4 Zr 0.99644 0.75215 0.49831 1.00000
O1 O 0.58282 0.00000 0.94863 1.00000
O2 O 0.87391 0.00000 0.47642 1.00000
O3 O 0.41818 0.50000 0.03222 1.00000
O4 O 0.07475 0.50000 0.51814 1.00000
O5 O 0.80509 0.71216 0.19911 1.00000
O6 O 0.70313 0.28847 0.70622 1.00000
O7 O 0.21552 0.19653 0.78203 1.00000
O8 O 0.31048 0.81339 0.30849 1.00000
O9 O 0.21552 0.80347 0.78203 1.00000
O10 O 0.31048 0.18661 0.30849 1.00000
O11 O 0.80509 0.28784 0.19911 1.00000
O12 O 0.70313 0.71153 0.70622 1.00000
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