HfTi3V2(PO4)6
Alexandria ALEXAlex-ID: agm010943076 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
VP TiO2 HfP2O7 Ti5(PO5)4 TiV(PO4)2
2024-06-24 11:31:11.880220
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010943076).
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 agm010943076
data_agm010943076
_cell_length_a 8.68428
_cell_length_b 8.68428
_cell_length_c 8.68428
_cell_angle_alpha 60.35705
_cell_angle_beta 60.35705
_cell_angle_gamma 60.35705
_cell_volume 466.85240
_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
Hf1 Hf 0.85594 0.85594 0.85594 1.00000
Ti1 Ti 0.35529 0.35529 0.35529 1.00000
Ti2 Ti 0.14590 0.14590 0.14590 1.00000
Ti3 Ti 0.64476 0.64476 0.64476 1.00000
V1 V 0.00245 0.00245 0.00245 1.00000
V2 V 0.49985 0.49985 0.49985 1.00000
P1 P 0.04603 0.74863 0.44996 1.00000
P2 P 0.44996 0.04603 0.74863 1.00000
P3 P 0.74863 0.44996 0.04603 1.00000
P4 P 0.25450 0.54097 0.95712 1.00000
P5 P 0.54097 0.95712 0.25450 1.00000
P6 P 0.95712 0.25450 0.54097 1.00000
O1 O 0.49347 0.88725 0.68689 1.00000
O2 O 0.68689 0.49347 0.88725 1.00000
O3 O 0.88725 0.68689 0.49347 1.00000
O4 O 0.06172 0.91118 0.25897 1.00000
O5 O 0.00236 0.81333 0.60825 1.00000
O6 O 0.23891 0.58854 0.43862 1.00000
O7 O 0.25897 0.06172 0.91118 1.00000
O8 O 0.43862 0.23891 0.58854 1.00000
O9 O 0.18455 0.38773 0.00067 1.00000
O10 O 0.58854 0.43862 0.23891 1.00000
O11 O 0.09360 0.73655 0.94280 1.00000
O12 O 0.38773 0.00067 0.18455 1.00000
O13 O 0.60825 0.00236 0.81333 1.00000
O14 O 0.91118 0.25897 0.06172 1.00000
O15 O 0.41262 0.55668 0.76284 1.00000
O16 O 0.81333 0.60825 0.00236 1.00000
O17 O 0.55668 0.76284 0.41262 1.00000
O18 O 0.73655 0.94280 0.09360 1.00000
O19 O 0.76284 0.41262 0.55668 1.00000
O20 O 0.00067 0.18455 0.38773 1.00000
O21 O 0.94280 0.09360 0.73655 1.00000
O22 O 0.11370 0.31845 0.49891 1.00000
O23 O 0.31845 0.49891 0.11370 1.00000
O24 O 0.49891 0.11370 0.31845 1.00000
