KHfNb(PO4)3
Alexandria ALEXAlex-ID: agm010948713 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
NbPO5 KNb(PO4)2 NbP KHf2(PO4)3
2024-12-22 16:30:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010948713).
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 agm010948713
data_agm010948713
_cell_length_a 9.42393
_cell_length_b 9.42393
_cell_length_c 9.42393
_cell_angle_alpha 55.67060
_cell_angle_beta 55.67060
_cell_angle_gamma 55.67060
_cell_volume 532.36333
_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 0.50136 0.50136 0.50136 1.00000
K2 K 0.00136 0.00136 0.00136 1.00000
Hf1 Hf 0.35137 0.35137 0.35137 1.00000
Hf2 Hf 0.85137 0.85137 0.85137 1.00000
Nb1 Nb 0.64954 0.64954 0.64954 1.00000
Nb2 Nb 0.14954 0.14954 0.14954 1.00000
P1 P 0.53633 0.96348 0.25062 1.00000
P2 P 0.96348 0.25062 0.53633 1.00000
P3 P 0.25062 0.53633 0.96348 1.00000
P4 P 0.03633 0.75062 0.46348 1.00000
P5 P 0.75062 0.46348 0.03633 1.00000
P6 P 0.46348 0.03633 0.75062 1.00000
O1 O 0.42976 0.20625 0.57789 1.00000
O2 O 0.20625 0.57789 0.42976 1.00000
O3 O 0.57789 0.42976 0.20625 1.00000
O4 O 0.92976 0.07789 0.70625 1.00000
O5 O 0.07789 0.70625 0.92976 1.00000
O6 O 0.70625 0.92976 0.07789 1.00000
O7 O 0.56769 0.79463 0.42494 1.00000
O8 O 0.79463 0.42494 0.56769 1.00000
O9 O 0.42494 0.56769 0.79463 1.00000
O10 O 0.06769 0.92494 0.29463 1.00000
O11 O 0.92494 0.29463 0.06769 1.00000
O12 O 0.29463 0.06769 0.92494 1.00000
O13 O 0.50966 0.13578 0.25937 1.00000
O14 O 0.13578 0.25937 0.50966 1.00000
O15 O 0.25937 0.50966 0.13578 1.00000
O16 O 0.00966 0.75937 0.63578 1.00000
O17 O 0.75937 0.63578 0.00966 1.00000
O18 O 0.63578 0.00966 0.75937 1.00000
O19 O 0.48563 0.86666 0.73962 1.00000
O20 O 0.86666 0.73962 0.48563 1.00000
O21 O 0.73962 0.48563 0.86666 1.00000
O22 O 0.98563 0.23962 0.36666 1.00000
O23 O 0.23962 0.36666 0.98563 1.00000
O24 O 0.36666 0.98563 0.23962 1.00000
