K2TiV3(PO4)6
Alexandria ALEXAlex-ID: agm010974948 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_15_spg146
K2TiV3(PO4)6
2024-12-22 22:26:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010974948).
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 agm010974948
data_agm010974948
_cell_length_a 9.12225
_cell_length_b 9.12225
_cell_length_c 9.12225
_cell_angle_alpha 55.46040
_cell_angle_beta 55.46040
_cell_angle_gamma 55.46040
_cell_volume 480.18688
_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 0.99990 0.99990 0.99990 1.00000
K2 K 0.49967 0.49967 0.49967 1.00000
Ti1 Ti 0.85037 0.85037 0.85037 1.00000
V1 V 0.64970 0.64970 0.64970 1.00000
V2 V 0.35004 0.35004 0.35004 1.00000
V3 V 0.14966 0.14966 0.14966 1.00000
P1 P 0.25160 0.96714 0.53126 1.00000
P2 P 0.03240 0.46547 0.74982 1.00000
P3 P 0.46547 0.74982 0.03240 1.00000
P4 P 0.53126 0.25160 0.96714 1.00000
P5 P 0.96714 0.53126 0.25160 1.00000
P6 P 0.74982 0.03240 0.46547 1.00000
O1 O 0.24889 0.98647 0.35272 1.00000
O2 O 0.07059 0.93262 0.70305 1.00000
O3 O 0.29357 0.93087 0.06615 1.00000
O4 O 0.14578 0.51310 0.25258 1.00000
O5 O 0.43236 0.79453 0.56414 1.00000
O6 O 0.20585 0.43132 0.56964 1.00000
O7 O 0.48417 0.74743 0.85392 1.00000
O8 O 0.75125 0.00881 0.64623 1.00000
O9 O 0.64623 0.75125 0.00881 1.00000
O10 O 0.06615 0.29357 0.93087 1.00000
O11 O 0.74743 0.85392 0.48417 1.00000
O12 O 0.43132 0.56964 0.20585 1.00000
O13 O 0.56414 0.43236 0.79453 1.00000
O14 O 0.25258 0.14578 0.51310 1.00000
O15 O 0.93262 0.70305 0.07059 1.00000
O16 O 0.35272 0.24889 0.98647 1.00000
O17 O 0.51310 0.25258 0.14578 1.00000
O18 O 0.79453 0.56414 0.43236 1.00000
O19 O 0.56964 0.20585 0.43132 1.00000
O20 O 0.85392 0.48417 0.74743 1.00000
O21 O 0.00881 0.64623 0.75125 1.00000
O22 O 0.98647 0.35272 0.24889 1.00000
O23 O 0.70305 0.07059 0.93262 1.00000
O24 O 0.93087 0.06615 0.29357 1.00000
