KHfP3PbO12
Alexandria ALEXAlex-ID: agm010941828 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
P2Pb2O7 KHf2(PO4)3 HfP2O7 KO12 KPO3
2024-12-08 22:37:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010941828).
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 agm010941828
data_agm010941828
_cell_length_a 9.60732
_cell_length_b 9.60732
_cell_length_c 9.60732
_cell_angle_alpha 54.01933
_cell_angle_beta 54.01933
_cell_angle_gamma 54.01933
_cell_volume 539.44792
_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 0.49857 0.49857 0.49857 1.00000
K2 K 0.99857 0.99857 0.99857 1.00000
Hf1 Hf 0.65032 0.65032 0.65032 1.00000
Hf2 Hf 0.15032 0.15032 0.15032 1.00000
P1 P 0.04172 0.45743 0.74885 1.00000
P2 P 0.74885 0.04172 0.45743 1.00000
P3 P 0.45743 0.74885 0.04172 1.00000
P4 P 0.24885 0.95743 0.54172 1.00000
P5 P 0.54172 0.24885 0.95743 1.00000
P6 P 0.95743 0.54172 0.24885 1.00000
Pb1 Pb 0.34488 0.34488 0.34488 1.00000
Pb2 Pb 0.84488 0.84488 0.84488 1.00000
O1 O 0.80679 0.54980 0.44012 1.00000
O2 O 0.44012 0.80679 0.54980 1.00000
O3 O 0.54980 0.44012 0.80679 1.00000
O4 O 0.94012 0.04980 0.30679 1.00000
O5 O 0.30679 0.94012 0.04980 1.00000
O6 O 0.04980 0.30679 0.94012 1.00000
O7 O 0.22651 0.38915 0.59910 1.00000
O8 O 0.59910 0.22651 0.38915 1.00000
O9 O 0.38915 0.59910 0.22651 1.00000
O10 O 0.09910 0.88915 0.72651 1.00000
O11 O 0.72651 0.09910 0.88915 1.00000
O12 O 0.88915 0.72651 0.09910 1.00000
O13 O 0.87262 0.49155 0.73328 1.00000
O14 O 0.73328 0.87262 0.49155 1.00000
O15 O 0.49155 0.73328 0.87262 1.00000
O16 O 0.23328 0.99155 0.37262 1.00000
O17 O 0.37262 0.23328 0.99155 1.00000
O18 O 0.99155 0.37262 0.23328 1.00000
O19 O 0.13697 0.53800 0.21982 1.00000
O20 O 0.21982 0.13697 0.53800 1.00000
O21 O 0.53800 0.21982 0.13697 1.00000
O22 O 0.71982 0.03800 0.63697 1.00000
O23 O 0.63697 0.71982 0.03800 1.00000
O24 O 0.03800 0.63697 0.71982 1.00000
