KHfV(PO4)3
Alexandria ALEXAlex-ID: agm010947565 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_11_spg161
KV2(PO4)3 KHf2(PO4)3
2024-12-19 14:20:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010947565).
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 agm010947565
data_agm010947565
_cell_length_a 8.59670
_cell_length_b 8.59670
_cell_length_c 9.27740
_cell_angle_alpha 62.87664
_cell_angle_beta 117.12336
_cell_angle_gamma 119.90792
_cell_volume 505.21186
_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 0.49256 0.98759 0.50360 1.00000
K2 K 0.01241 0.50744 0.00360 1.00000
Hf1 Hf 0.34994 0.14579 0.05614 1.00000
Hf2 Hf 0.85421 0.65006 0.55614 1.00000
V1 V 0.64822 0.84773 0.95230 1.00000
V2 V 0.15227 0.35178 0.45230 1.00000
P1 P 0.46113 0.47182 0.25125 1.00000
P2 P 0.02533 0.73604 0.24772 1.00000
P3 P 0.76179 0.04003 0.24936 1.00000
P4 P 0.95997 0.23821 0.74936 1.00000
P5 P 0.26396 0.97467 0.74772 1.00000
P6 P 0.52818 0.53887 0.75125 1.00000
O1 O 0.55376 0.70083 0.80352 1.00000
O2 O 0.79461 0.05432 0.78614 1.00000
O3 O 0.44942 0.95290 0.79129 1.00000
O4 O 0.04710 0.55058 0.29129 1.00000
O5 O 0.94568 0.20539 0.28614 1.00000
O6 O 0.29917 0.44624 0.30352 1.00000
O7 O 0.41014 0.29393 0.21090 1.00000
O8 O 0.20265 0.90573 0.20741 1.00000
O9 O 0.59034 0.08510 0.20703 1.00000
O10 O 0.91490 0.40966 0.70703 1.00000
O11 O 0.09427 0.79735 0.70741 1.00000
O12 O 0.70607 0.58986 0.71090 1.00000
O13 O 0.47876 0.64496 0.09194 1.00000
O14 O 0.85075 0.74502 0.09197 1.00000
O15 O 0.74635 0.00385 0.09061 1.00000
O16 O 0.99615 0.25365 0.59061 1.00000
O17 O 0.25498 0.14925 0.59197 1.00000
O18 O 0.35504 0.52124 0.59194 1.00000
O19 O 0.50995 0.36122 0.90287 1.00000
O20 O 0.13585 0.24468 0.90352 1.00000
O21 O 0.25424 0.98774 0.90294 1.00000
O22 O 0.01226 0.74576 0.40294 1.00000
O23 O 0.75532 0.86415 0.40352 1.00000
O24 O 0.63878 0.49005 0.40287 1.00000
