Na2ZrO3
Alexandria ALEXAlex-ID: agm075813445 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Na2ZrO3
2025-01-09 20:28:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm075813445).
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 agm075813445
data_agm075813445
_cell_length_a 10.87407
_cell_length_b 10.35892
_cell_length_c 5.76150
_cell_angle_alpha 79.25388
_cell_angle_beta 69.37719
_cell_angle_gamma 31.36893
_cell_volume 307.36352
_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
Na1 Na 0.25487 0.25487 0.74513 1.00000
Na2 Na 0.74513 0.74513 0.25487 1.00000
Na3 Na 0.99513 0.99513 0.50487 1.00000
Na4 Na 0.50487 0.50487 0.99513 1.00000
Na5 Na 0.42195 0.42195 0.57805 1.00000
Na6 Na 0.57805 0.57805 0.42195 1.00000
Na7 Na 0.82805 0.82805 0.67195 1.00000
Na8 Na 0.67195 0.67195 0.82805 1.00000
Zr1 Zr 0.08429 0.08429 0.91571 1.00000
Zr2 Zr 0.91571 0.91571 0.08429 1.00000
Zr3 Zr 0.16571 0.16571 0.33429 1.00000
Zr4 Zr 0.33429 0.33429 0.16571 1.00000
O1 O 0.30694 0.87818 0.14931 1.00000
O2 O 0.87818 0.30694 0.66558 1.00000
O3 O 0.66558 0.14931 0.87818 1.00000
O4 O 0.14931 0.66558 0.30694 1.00000
O5 O 0.94306 0.37182 0.10069 1.00000
O6 O 0.37182 0.94306 0.58442 1.00000
O7 O 0.58442 0.10069 0.37182 1.00000
O8 O 0.10069 0.58442 0.94306 1.00000
O9 O 0.45785 0.04215 0.04215 1.00000
O10 O 0.04215 0.45785 0.45785 1.00000
O11 O 0.79215 0.20785 0.20785 1.00000
O12 O 0.20785 0.79215 0.79215 1.00000
