GdZrO4
Alexandria ALEXAlex-ID: agm002174091 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_7_spg141
ZrO2 O2 Gd2O3
2018-08-23 02:07:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002174091).
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 agm002174091
data_agm002174091
_cell_length_a 5.32658
_cell_length_b 5.32658
_cell_length_c 6.47559
_cell_angle_alpha 114.28533
_cell_angle_beta 114.28533
_cell_angle_gamma 90.00000
_cell_volume 149.45324
_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
Gd1 Gd 0.00000 0.00000 0.00000 1.00000
Gd2 Gd 0.25000 0.75000 0.50000 1.00000
O1 O 0.39177 0.87439 0.24957 1.00000
O2 O 0.39219 0.37482 0.25043 1.00000
O3 O 0.12561 0.14219 0.75043 1.00000
O4 O 0.62518 0.14177 0.74957 1.00000
O5 O 0.62482 0.60823 0.75043 1.00000
O6 O 0.12439 0.60781 0.74957 1.00000
O7 O 0.85823 0.87561 0.25043 1.00000
O8 O 0.85781 0.37518 0.24957 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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