TaTi(PO4)3
Alexandria ALEXAlex-ID: agm003242540 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D12_0_spg161
TaTi(PO4)3
2021-12-26 17:38:36.393775
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242540).
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 agm003242540
data_agm003242540
_cell_length_a 8.97005
_cell_length_b 8.97005
_cell_length_c 8.97005
_cell_angle_alpha 57.89637
_cell_angle_beta 57.89638
_cell_angle_gamma 57.89638
_cell_volume 485.71116
_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 0.35898 0.35898 0.35898 1.00000
Ta2 Ta 0.85898 0.85898 0.85898 1.00000
Ti1 Ti 0.14223 0.14223 0.14223 1.00000
Ti2 Ti 0.64223 0.64223 0.64223 1.00000
P1 P 0.02752 0.46455 0.75630 1.00000
P2 P 0.46455 0.75630 0.02752 1.00000
P3 P 0.75630 0.02752 0.46455 1.00000
P4 P 0.25630 0.96455 0.52752 1.00000
P5 P 0.52752 0.25630 0.96455 1.00000
P6 P 0.96455 0.52752 0.25630 1.00000
O1 O 0.13884 0.50329 0.27518 1.00000
O2 O 0.27518 0.13884 0.50329 1.00000
O3 O 0.06069 0.29094 0.92840 1.00000
O4 O 0.50329 0.27518 0.13884 1.00000
O5 O 0.00329 0.63884 0.77518 1.00000
O6 O 0.20596 0.43627 0.57973 1.00000
O7 O 0.29094 0.92840 0.06069 1.00000
O8 O 0.43627 0.57973 0.20596 1.00000
O9 O 0.22982 0.99529 0.35773 1.00000
O10 O 0.57973 0.20596 0.43627 1.00000
O11 O 0.07973 0.93627 0.70596 1.00000
O12 O 0.35773 0.22982 0.99529 1.00000
O13 O 0.63884 0.77518 0.00329 1.00000
O14 O 0.92840 0.06069 0.29094 1.00000
O15 O 0.42840 0.79094 0.56069 1.00000
O16 O 0.77518 0.00329 0.63884 1.00000
O17 O 0.56069 0.42840 0.79094 1.00000
O18 O 0.70596 0.07973 0.93627 1.00000
O19 O 0.79094 0.56069 0.42840 1.00000
O20 O 0.99529 0.35773 0.22982 1.00000
O21 O 0.49529 0.72982 0.85773 1.00000
O22 O 0.93627 0.70596 0.07973 1.00000
O23 O 0.72982 0.85773 0.49529 1.00000
O24 O 0.85773 0.49529 0.72982 1.00000
