Na2PrO3
Alexandria ALEXAlex-ID: agm005257512 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
NaPrO2 Na3O4 Na2O
2023-05-09 23:33:31.375524
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257512).
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 agm005257512
data_agm005257512
_cell_length_a 6.09919
_cell_length_b 6.09919
_cell_length_c 11.28699
_cell_angle_alpha 79.79593
_cell_angle_beta 79.79593
_cell_angle_gamma 110.01080
_cell_volume 375.23444
_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 0.29746 0.54690 0.90596 1.00000
Na2 Na 0.37928 0.12949 0.74137 1.00000
Na3 Na 0.12949 0.37928 0.24137 1.00000
Na4 Na 0.62072 0.87051 0.25863 1.00000
Na5 Na 0.70254 0.45310 0.09404 1.00000
Na6 Na 0.54690 0.29746 0.40596 1.00000
Na7 Na 0.45310 0.70254 0.59404 1.00000
Na8 Na 0.87051 0.62072 0.75863 1.00000
Pr1 Pr 0.79246 0.04279 0.91514 1.00000
Pr2 Pr 0.95721 0.20754 0.58486 1.00000
Pr3 Pr 0.20754 0.95721 0.08486 1.00000
Pr4 Pr 0.04279 0.79246 0.41514 1.00000
O1 O 0.45296 0.73274 0.07121 1.00000
O2 O 0.26726 0.54704 0.42879 1.00000
O3 O 0.54704 0.26726 0.92879 1.00000
O4 O 0.73274 0.45296 0.57121 1.00000
O5 O 0.64609 0.89621 0.74998 1.00000
O6 O 0.10379 0.35391 0.75002 1.00000
O7 O 0.35391 0.10379 0.25002 1.00000
O8 O 0.89621 0.64609 0.24998 1.00000
O9 O 0.19676 0.97696 0.57110 1.00000
O10 O 0.97696 0.19676 0.07110 1.00000
O11 O 0.80324 0.02304 0.42890 1.00000
O12 O 0.02304 0.80324 0.92890 1.00000
