Hf3VP6(PbO12)2
Alexandria ALEXAlex-ID: agm010976445 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
V2PO5 V2P4Pb3O16 Hf4P6PbO24 V4P3 Pb
2025-01-03 02:03:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010976445).
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 agm010976445
data_agm010976445
_cell_length_a 9.37586
_cell_length_b 9.37586
_cell_length_c 9.37586
_cell_angle_alpha 56.01586
_cell_angle_beta 56.01586
_cell_angle_gamma 56.01586
_cell_volume 529.00897
_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 0.85213 0.85213 0.85213 1.00000
Hf2 Hf 0.64785 0.64785 0.64785 1.00000
Hf3 Hf 0.34776 0.34776 0.34776 1.00000
V1 V 0.14973 0.14973 0.14973 1.00000
P1 P 0.53533 0.25062 0.95498 1.00000
P2 P 0.25062 0.95498 0.53533 1.00000
P3 P 0.04099 0.46084 0.74610 1.00000
P4 P 0.74610 0.04099 0.46084 1.00000
P5 P 0.46084 0.74610 0.04099 1.00000
P6 P 0.95498 0.53533 0.25062 1.00000
Pb1 Pb 0.01254 0.01254 0.01254 1.00000
Pb2 Pb 0.49802 0.49802 0.49802 1.00000
O1 O 0.50204 0.69817 0.88596 1.00000
O2 O 0.88596 0.50204 0.69817 1.00000
O3 O 0.70276 0.06703 0.94758 1.00000
O4 O 0.69817 0.88596 0.50204 1.00000
O5 O 0.36687 0.25403 0.96574 1.00000
O6 O 0.59722 0.40674 0.77235 1.00000
O7 O 0.06703 0.94758 0.70276 1.00000
O8 O 0.40674 0.77235 0.59722 1.00000
O9 O 0.01149 0.62707 0.76878 1.00000
O10 O 0.77235 0.59722 0.40674 1.00000
O11 O 0.04871 0.28820 0.92257 1.00000
O12 O 0.76878 0.01149 0.62707 1.00000
O13 O 0.25403 0.96574 0.36687 1.00000
O14 O 0.94758 0.70276 0.06703 1.00000
O15 O 0.22575 0.42397 0.58098 1.00000
O16 O 0.96574 0.36687 0.25403 1.00000
O17 O 0.58098 0.22575 0.42397 1.00000
O18 O 0.92257 0.04871 0.28820 1.00000
O19 O 0.42397 0.58098 0.22575 1.00000
O20 O 0.62707 0.76878 0.01149 1.00000
O21 O 0.28279 0.11871 0.50405 1.00000
O22 O 0.28820 0.92257 0.04871 1.00000
O23 O 0.11871 0.50405 0.28279 1.00000
O24 O 0.50405 0.28279 0.11871 1.00000
