HfFe3P6(PbO12)2
Alexandria ALEXAlex-ID: agm010958503 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
HfP2O7 Fe2P4Pb3O16 FePO4 Hf4P6PbO24 FePO6
2025-02-02 17:36:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010958503).
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 agm010958503
data_agm010958503
_cell_length_a 9.20227
_cell_length_b 9.20227
_cell_length_c 9.20227
_cell_angle_alpha 56.42334
_cell_angle_beta 56.42334
_cell_angle_gamma 56.42334
_cell_volume 505.45414
_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 0.14750 0.14750 0.14750 1.00000
Fe1 Fe 0.64996 0.64996 0.64996 1.00000
Fe2 Fe 0.84718 0.84718 0.84718 1.00000
Fe3 Fe 0.34918 0.34918 0.34918 1.00000
P1 P 0.54313 0.25086 0.96034 1.00000
P2 P 0.25086 0.96034 0.54313 1.00000
P3 P 0.96034 0.54313 0.25086 1.00000
P4 P 0.03785 0.46771 0.74204 1.00000
P5 P 0.74204 0.03785 0.46771 1.00000
P6 P 0.46771 0.74204 0.03785 1.00000
Pb1 Pb 0.99148 0.99148 0.99148 1.00000
Pb2 Pb 0.49866 0.49866 0.49866 1.00000
O1 O 0.27451 0.12719 0.51560 1.00000
O2 O 0.12719 0.51560 0.27451 1.00000
O3 O 0.51560 0.27451 0.12719 1.00000
O4 O 0.72285 0.07630 0.93123 1.00000
O5 O 0.37766 0.22057 0.99079 1.00000
O6 O 0.56735 0.42352 0.77939 1.00000
O7 O 0.07630 0.93123 0.72285 1.00000
O8 O 0.42352 0.77939 0.56735 1.00000
O9 O 0.01334 0.63302 0.76673 1.00000
O10 O 0.77939 0.56735 0.42352 1.00000
O11 O 0.06982 0.28783 0.91580 1.00000
O12 O 0.76673 0.01334 0.63302 1.00000
O13 O 0.22057 0.99079 0.37766 1.00000
O14 O 0.93123 0.72285 0.07630 1.00000
O15 O 0.21964 0.43825 0.57030 1.00000
O16 O 0.99079 0.37766 0.22057 1.00000
O17 O 0.57030 0.21964 0.43825 1.00000
O18 O 0.91580 0.06982 0.28783 1.00000
O19 O 0.43825 0.57030 0.21964 1.00000
O20 O 0.63302 0.76673 0.01334 1.00000
O21 O 0.28783 0.91580 0.06982 1.00000
O22 O 0.48865 0.72112 0.87267 1.00000
O23 O 0.87267 0.48865 0.72112 1.00000
O24 O 0.72112 0.87267 0.48865 1.00000
