Ta(PO4)2
Alexandria ALEXAlex-ID: agm003249657 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_226_spg62
TaPO5 P2O5 O2
2021-12-24 12:58:02.587327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249657).
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 agm003249657
data_agm003249657
_cell_length_a 5.29678
_cell_length_b 7.83108
_cell_length_c 15.59132
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 646.71950
_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
Ta1 Ta 0.25000 0.36531 0.62421 1.00000
Ta2 Ta 0.25000 0.13469 0.12421 1.00000
Ta3 Ta 0.75000 0.63469 0.37579 1.00000
Ta4 Ta 0.75000 0.86531 0.87579 1.00000
P1 P 0.75000 0.26402 0.49820 1.00000
P2 P 0.75000 0.23598 0.99820 1.00000
P3 P 0.25000 0.73598 0.50180 1.00000
P4 P 0.25000 0.76402 0.00180 1.00000
P5 P 0.25000 0.11558 0.80717 1.00000
P6 P 0.25000 0.38442 0.30717 1.00000
P7 P 0.75000 0.88442 0.19283 1.00000
P8 P 0.75000 0.61558 0.69283 1.00000
O1 O 0.98329 0.25002 0.55898 1.00000
O2 O 0.51671 0.24998 0.05898 1.00000
O3 O 0.48329 0.74998 0.44102 1.00000
O4 O 0.01671 0.75002 0.94102 1.00000
O5 O 0.01671 0.74998 0.44102 1.00000
O6 O 0.48329 0.75002 0.94102 1.00000
O7 O 0.51671 0.25002 0.55898 1.00000
O8 O 0.98329 0.24998 0.05898 1.00000
O9 O 0.25000 0.55064 0.53809 1.00000
O10 O 0.25000 0.94936 0.03809 1.00000
O11 O 0.75000 0.44936 0.46191 1.00000
O12 O 0.75000 0.05064 0.96191 1.00000
O13 O 0.75000 0.13184 0.42750 1.00000
O14 O 0.75000 0.36816 0.92750 1.00000
O15 O 0.25000 0.86816 0.57250 1.00000
O16 O 0.25000 0.63184 0.07250 1.00000
O17 O 0.25000 0.19574 0.71560 1.00000
O18 O 0.25000 0.30426 0.21560 1.00000
O19 O 0.75000 0.80426 0.28440 1.00000
O20 O 0.75000 0.69574 0.78440 1.00000
O21 O 0.98725 0.50037 0.68768 1.00000
O22 O 0.51275 0.99963 0.18768 1.00000
O23 O 0.48725 0.49963 0.31232 1.00000
O24 O 0.01275 0.00037 0.81232 1.00000
O25 O 0.01275 0.49963 0.31232 1.00000
O26 O 0.48725 0.00037 0.81232 1.00000
O27 O 0.51275 0.50037 0.68768 1.00000
O28 O 0.98725 0.99963 0.18768 1.00000
O29 O 0.25000 0.24907 0.87839 1.00000
O30 O 0.25000 0.25093 0.37839 1.00000
O31 O 0.75000 0.75093 0.12161 1.00000
O32 O 0.75000 0.74907 0.62161 1.00000
