K2HfP4O13
Alexandria ALEXAlex-ID: agm008900920 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D13_9_spg2
KPO3 HfP2O7
2025-01-07 14:30:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008900920).
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 agm008900920
data_agm008900920
_cell_length_a 5.34360
_cell_length_b 8.24096
_cell_length_c 15.16772
_cell_angle_alpha 94.06664
_cell_angle_beta 98.29065
_cell_angle_gamma 100.24156
_cell_volume 647.21581
_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 0.20402 0.75233 0.98772 1.00000
K2 K 0.79598 0.24767 0.01228 1.00000
K3 K 0.21766 0.33767 0.47965 1.00000
K4 K 0.78234 0.66233 0.52035 1.00000
Hf1 Hf 0.23608 0.06699 0.73444 1.00000
Hf2 Hf 0.76392 0.93301 0.26556 1.00000
P1 P 0.74418 0.23621 0.63552 1.00000
P2 P 0.25582 0.76379 0.36448 1.00000
P3 P 0.06562 0.42043 0.80469 1.00000
P4 P 0.93438 0.57957 0.19531 1.00000
P5 P 0.34720 0.67796 0.70567 1.00000
P6 P 0.65280 0.32204 0.29433 1.00000
P7 P 0.72826 0.90546 0.84078 1.00000
P8 P 0.27174 0.09454 0.15922 1.00000
O1 O 0.92049 0.10596 0.64918 1.00000
O2 O 0.07951 0.89404 0.35082 1.00000
O3 O 0.76459 0.32419 0.55348 1.00000
O4 O 0.23541 0.67581 0.44652 1.00000
O5 O 0.82860 0.37071 0.72468 1.00000
O6 O 0.17140 0.62929 0.27532 1.00000
O7 O 0.46597 0.15435 0.64317 1.00000
O8 O 0.53403 0.84565 0.35683 1.00000
O9 O 0.20399 0.60202 0.78474 1.00000
O10 O 0.79601 0.39798 0.21526 1.00000
O11 O 0.98166 0.44236 0.89281 1.00000
O12 O 0.01834 0.55764 0.10719 1.00000
O13 O 0.25242 0.30172 0.79401 1.00000
O14 O 0.74758 0.69828 0.20599 1.00000
O15 O 0.21214 0.82231 0.68039 1.00000
O16 O 0.78786 0.17769 0.31961 1.00000
O17 O 0.62929 0.75572 0.75860 1.00000
O18 O 0.37071 0.24428 0.24140 1.00000
O19 O 0.36207 0.55394 0.63231 1.00000
O20 O 0.63793 0.44606 0.36769 1.00000
O21 O 0.70948 0.84185 0.92982 1.00000
O22 O 0.29052 0.15815 0.07018 1.00000
O23 O 0.00479 0.97192 0.82534 1.00000
O24 O 0.99521 0.02808 0.17466 1.00000
O25 O 0.55760 0.03648 0.81963 1.00000
O26 O 0.44240 0.96352 0.18037 1.00000
