NaPrTaTiO6F
Alexandria ALEXAlex-ID: agm010451632 · Space group: P4_122 (#91)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDEF6_1_spg91
PrTaTiO6 NaPrTi2O6 NaTaO3 NaPrF4
2024-12-09 04:17:02.203488
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010451632).
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 agm010451632
data_agm010451632
_cell_length_a 7.37989
_cell_length_b 7.38023
_cell_length_c 10.46690
_cell_angle_alpha 89.99387
_cell_angle_beta 89.99075
_cell_angle_gamma 89.99939
_cell_volume 570.08248
_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 0.71734 0.50037 0.99943 1.00000
Na2 Na 0.28295 0.50102 0.50116 1.00000
Na3 Na 0.49998 0.28202 0.75000 1.00000
Na4 Na 0.50049 0.71734 0.25052 1.00000
Pr1 Pr 0.72732 0.99998 0.00009 1.00000
Pr2 Pr 0.00007 0.72690 0.24987 1.00000
Pr3 Pr 0.27232 0.00007 0.49981 1.00000
Pr4 Pr 1.00000 0.27281 0.75001 1.00000
Ta1 Ta 0.75775 0.50004 0.50068 1.00000
Ta2 Ta 0.24257 0.49996 0.99949 1.00000
Ta3 Ta 0.50012 0.24414 0.25016 1.00000
Ta4 Ta 0.49994 0.75734 0.74999 1.00000
Ti1 Ti 0.76275 0.99992 0.49933 1.00000
Ti2 Ti 0.00007 0.76507 0.75031 1.00000
Ti3 Ti 0.99997 0.23696 0.25000 1.00000
Ti4 Ti 0.23749 0.00016 0.00094 1.00000
O1 O 0.94503 0.44167 0.36836 1.00000
O2 O 0.95866 0.04110 0.37493 1.00000
O3 O 0.44213 0.94525 0.88150 1.00000
O4 O 0.04119 0.95867 0.87492 1.00000
O5 O 0.95872 0.95855 0.62485 1.00000
O6 O 0.22906 0.75015 0.07065 1.00000
O7 O 0.77085 0.75006 0.42909 1.00000
O8 O 0.24972 0.77089 0.67922 1.00000
O9 O 0.94560 0.55770 0.63139 1.00000
O10 O 0.43702 0.56281 0.87486 1.00000
O11 O 0.05445 0.55782 0.86851 1.00000
O12 O 0.56292 0.43699 0.37514 1.00000
O13 O 0.43699 0.43713 0.12491 1.00000
O14 O 0.05480 0.44181 0.13147 1.00000
O15 O 0.77081 0.24942 0.57070 1.00000
O16 O 0.22906 0.24952 0.92922 1.00000
O17 O 0.24966 0.22887 0.32056 1.00000
O18 O 0.75016 0.22890 0.17914 1.00000
O19 O 0.44180 0.05480 0.11846 1.00000
O20 O 0.04127 0.04103 0.12495 1.00000
O21 O 0.55798 0.05461 0.38134 1.00000
O22 O 0.55784 0.94511 0.61831 1.00000
O23 O 0.75022 0.77091 0.82074 1.00000
O24 O 0.56301 0.56285 0.62505 1.00000
F1 F 0.73848 0.73825 0.12496 1.00000
F2 F 0.26161 0.26135 0.62499 1.00000
F3 F 0.73840 0.26139 0.87497 1.00000
F4 F 0.26144 0.73830 0.37503 1.00000
