Y2ZrO5
Alexandria ALEXAlex-ID: agm005888331 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_36_spg62
Y4Zr3O12 Y2O3
2023-09-03 07:59:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005888331).
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 agm005888331
data_agm005888331
_cell_length_a 6.03813
_cell_length_b 6.61883
_cell_length_c 9.73355
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 389.00495
_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
Y1 Y 0.48402 0.50117 0.82475 1.00000
Y2 Y 0.51598 0.49883 0.17525 1.00000
Y3 Y 0.98402 0.49883 0.67525 1.00000
Y4 Y 0.51598 0.00117 0.17525 1.00000
Y5 Y 0.01598 0.50117 0.32475 1.00000
Y6 Y 0.48402 0.99883 0.82475 1.00000
Y7 Y 0.01598 0.99883 0.32475 1.00000
Y8 Y 0.98402 0.00117 0.67525 1.00000
Zr1 Zr 0.43762 0.25000 0.50553 1.00000
Zr2 Zr 0.56238 0.75000 0.49447 1.00000
Zr3 Zr 0.93762 0.75000 0.99447 1.00000
Zr4 Zr 0.06238 0.25000 0.00553 1.00000
O1 O 0.05796 0.25000 0.50392 1.00000
O2 O 0.94204 0.75000 0.49608 1.00000
O3 O 0.55796 0.75000 0.99608 1.00000
O4 O 0.44204 0.25000 0.00392 1.00000
O5 O 0.34688 0.97159 0.59586 1.00000
O6 O 0.65312 0.02841 0.40414 1.00000
O7 O 0.84688 0.02841 0.90414 1.00000
O8 O 0.65312 0.47159 0.40414 1.00000
O9 O 0.15312 0.97159 0.09586 1.00000
O10 O 0.34688 0.52841 0.59586 1.00000
O11 O 0.15312 0.52841 0.09586 1.00000
O12 O 0.84688 0.47159 0.90414 1.00000
O13 O 0.18956 0.25000 0.79269 1.00000
O14 O 0.81044 0.75000 0.20731 1.00000
O15 O 0.68956 0.75000 0.70731 1.00000
O16 O 0.31044 0.25000 0.29269 1.00000
O17 O 0.66779 0.25000 0.68439 1.00000
O18 O 0.33221 0.75000 0.31561 1.00000
O19 O 0.16779 0.75000 0.81561 1.00000
O20 O 0.83221 0.25000 0.18439 1.00000
