TiV3Fe2(PO4)6
Alexandria ALEXAlex-ID: agm003243045 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
Fe3(PO4)2 Ti4Fe(PO4)6 VPO4 FePO4
2021-12-28 12:16:00.738906
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243045).
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 agm003243045
data_agm003243045
_cell_length_a 8.54681
_cell_length_b 8.54681
_cell_length_c 8.54681
_cell_angle_alpha 60.87836
_cell_angle_beta 60.87836
_cell_angle_gamma 60.87835
_cell_volume 450.20670
_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
Ti1 Ti 0.85601 0.85601 0.85601 1.00000
V1 V 0.35856 0.35856 0.35856 1.00000
V2 V 0.14294 0.14294 0.14294 1.00000
V3 V 0.64139 0.64139 0.64139 1.00000
Fe1 Fe 0.00007 0.00007 0.00007 1.00000
Fe2 Fe 0.50060 0.50060 0.50060 1.00000
P1 P 0.74964 0.04144 0.45659 1.00000
P2 P 0.04144 0.45659 0.74964 1.00000
P3 P 0.45659 0.74964 0.04144 1.00000
P4 P 0.54279 0.24961 0.95898 1.00000
P5 P 0.95898 0.54279 0.24961 1.00000
P6 P 0.24961 0.95898 0.54279 1.00000
O1 O 0.88520 0.49588 0.68409 1.00000
O2 O 0.49588 0.68409 0.88520 1.00000
O3 O 0.68409 0.88520 0.49588 1.00000
O4 O 0.91070 0.05831 0.26158 1.00000
O5 O 0.81814 0.99238 0.61824 1.00000
O6 O 0.59070 0.23716 0.44753 1.00000
O7 O 0.05831 0.26158 0.91070 1.00000
O8 O 0.23716 0.44753 0.59070 1.00000
O9 O 0.38538 0.18437 0.99843 1.00000
O10 O 0.44753 0.59070 0.23716 1.00000
O11 O 0.73962 0.08736 0.94065 1.00000
O12 O 0.99843 0.38538 0.18437 1.00000
O13 O 0.99238 0.61824 0.81814 1.00000
O14 O 0.26158 0.91070 0.05831 1.00000
O15 O 0.55968 0.40902 0.76156 1.00000
O16 O 0.61824 0.81814 0.99238 1.00000
O17 O 0.76156 0.55968 0.40902 1.00000
O18 O 0.94065 0.73962 0.08736 1.00000
O19 O 0.40902 0.76156 0.55968 1.00000
O20 O 0.18437 0.99843 0.38538 1.00000
O21 O 0.08736 0.94065 0.73962 1.00000
O22 O 0.31246 0.11625 0.50672 1.00000
O23 O 0.50672 0.31246 0.11625 1.00000
O24 O 0.11625 0.50672 0.31246 1.00000
