KTaTi(PO4)3
Alexandria ALEXAlex-ID: agm010941104 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
KTa(PO4)2 KTiPO5 TaPO5 KTi2(PO4)3 P
2025-01-21 08:20:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010941104).
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 agm010941104
data_agm010941104
_cell_length_a 9.29815
_cell_length_b 9.29815
_cell_length_c 9.29815
_cell_angle_alpha 55.43932
_cell_angle_beta 55.43932
_cell_angle_gamma 55.43932
_cell_volume 508.22067
_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
K1 K 0.49581 0.49581 0.49581 1.00000
K2 K 0.99581 0.99581 0.99581 1.00000
Ta1 Ta 0.64788 0.64788 0.64788 1.00000
Ta2 Ta 0.14788 0.14788 0.14788 1.00000
Ti1 Ti 0.34938 0.34938 0.34938 1.00000
Ti2 Ti 0.84938 0.84938 0.84938 1.00000
P1 P 0.74765 0.03554 0.46662 1.00000
P2 P 0.46662 0.74765 0.03554 1.00000
P3 P 0.03554 0.46662 0.74765 1.00000
P4 P 0.53554 0.24765 0.96662 1.00000
P5 P 0.96662 0.53554 0.24765 1.00000
P6 P 0.24765 0.96662 0.53554 1.00000
O1 O 0.43263 0.79604 0.55974 1.00000
O2 O 0.55974 0.43263 0.79604 1.00000
O3 O 0.79604 0.55974 0.43263 1.00000
O4 O 0.29604 0.93263 0.05974 1.00000
O5 O 0.05974 0.29604 0.93263 1.00000
O6 O 0.93263 0.05974 0.29604 1.00000
O7 O 0.57915 0.20596 0.42188 1.00000
O8 O 0.42188 0.57915 0.20596 1.00000
O9 O 0.20596 0.42188 0.57915 1.00000
O10 O 0.70596 0.07915 0.92188 1.00000
O11 O 0.92188 0.70596 0.07915 1.00000
O12 O 0.07915 0.92188 0.70596 1.00000
O13 O 0.74328 0.85692 0.49003 1.00000
O14 O 0.49003 0.74328 0.85692 1.00000
O15 O 0.85692 0.49003 0.74328 1.00000
O16 O 0.35692 0.24328 0.99003 1.00000
O17 O 0.99003 0.35692 0.24328 1.00000
O18 O 0.24328 0.99003 0.35692 1.00000
O19 O 0.25506 0.13871 0.51157 1.00000
O20 O 0.51157 0.25506 0.13871 1.00000
O21 O 0.13871 0.51157 0.25506 1.00000
O22 O 0.63871 0.75506 0.01157 1.00000
O23 O 0.01157 0.63871 0.75506 1.00000
O24 O 0.75506 0.01157 0.63871 1.00000
