KTiP3PbO12
Alexandria ALEXAlex-ID: agm010936828 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_11_spg161
P2Pb2O7 KO12 KTi2(PO4)3 P2PbO8 KPO3
2024-12-22 16:41:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010936828).
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 agm010936828
data_agm010936828
_cell_length_a 9.51015
_cell_length_b 9.51015
_cell_length_c 9.51015
_cell_angle_alpha 52.59349
_cell_angle_beta 52.59349
_cell_angle_gamma 52.59349
_cell_volume 502.48122
_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 0.50126 0.50126 0.50126 1.00000
K2 K 0.00126 0.00126 0.00126 1.00000
Ti1 Ti 0.34811 0.34811 0.34811 1.00000
Ti2 Ti 0.84811 0.84811 0.84811 1.00000
P1 P 0.54634 0.96529 0.24195 1.00000
P2 P 0.96529 0.24195 0.54634 1.00000
P3 P 0.24195 0.54634 0.96529 1.00000
P4 P 0.04634 0.74195 0.46529 1.00000
P5 P 0.74195 0.46529 0.04634 1.00000
P6 P 0.46529 0.04634 0.74195 1.00000
Pb1 Pb 0.65544 0.65544 0.65544 1.00000
Pb2 Pb 0.15544 0.15544 0.15544 1.00000
O1 O 0.46398 0.18727 0.53892 1.00000
O2 O 0.18727 0.53892 0.46398 1.00000
O3 O 0.53892 0.46398 0.18727 1.00000
O4 O 0.96398 0.03892 0.68727 1.00000
O5 O 0.03892 0.68727 0.96398 1.00000
O6 O 0.68727 0.96398 0.03892 1.00000
O7 O 0.63709 0.77291 0.38304 1.00000
O8 O 0.77291 0.38304 0.63709 1.00000
O9 O 0.38304 0.63709 0.77291 1.00000
O10 O 0.13709 0.88304 0.27291 1.00000
O11 O 0.88304 0.27291 0.13709 1.00000
O12 O 0.27291 0.13709 0.88304 1.00000
O13 O 0.51358 0.14071 0.25053 1.00000
O14 O 0.14071 0.25053 0.51358 1.00000
O15 O 0.25053 0.51358 0.14071 1.00000
O16 O 0.01358 0.75053 0.64071 1.00000
O17 O 0.75053 0.64071 0.01358 1.00000
O18 O 0.64071 0.01358 0.75053 1.00000
O19 O 0.46217 0.85752 0.79616 1.00000
O20 O 0.85752 0.79616 0.46217 1.00000
O21 O 0.79616 0.46217 0.85752 1.00000
O22 O 0.96217 0.29616 0.35752 1.00000
O23 O 0.29616 0.35752 0.96217 1.00000
O24 O 0.35752 0.96217 0.29616 1.00000
