K2Nb3Ni(PO4)6
Alexandria ALEXAlex-ID: agm010959323 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
KNb(PO4)2 NbPO5 KNi(PO3)3 Ni
2025-02-20 22:31:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010959323).
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 agm010959323
data_agm010959323
_cell_length_a 9.34651
_cell_length_b 9.34651
_cell_length_c 9.34651
_cell_angle_alpha 55.45436
_cell_angle_beta 55.45436
_cell_angle_gamma 55.45436
_cell_volume 516.39684
_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 0.00408 0.00408 0.00408 1.00000
K2 K 0.50097 0.50097 0.50097 1.00000
Nb1 Nb 0.35162 0.35162 0.35162 1.00000
Nb2 Nb 0.64884 0.64884 0.64884 1.00000
Nb3 Nb 0.85154 0.85154 0.85154 1.00000
Ni1 Ni 0.14986 0.14986 0.14986 1.00000
P1 P 0.75320 0.46205 0.03737 1.00000
P2 P 0.96520 0.25072 0.52787 1.00000
P3 P 0.52787 0.96520 0.25072 1.00000
P4 P 0.46205 0.03737 0.75320 1.00000
P5 P 0.03737 0.75320 0.46205 1.00000
P6 P 0.25072 0.52787 0.96520 1.00000
O1 O 0.75293 0.64231 0.01213 1.00000
O2 O 0.92753 0.29704 0.05727 1.00000
O3 O 0.69846 0.94301 0.06748 1.00000
O4 O 0.86900 0.72317 0.50009 1.00000
O5 O 0.57319 0.43170 0.20890 1.00000
O6 O 0.79034 0.41552 0.58886 1.00000
O7 O 0.50730 0.13661 0.26347 1.00000
O8 O 0.26278 0.35537 0.97603 1.00000
O9 O 0.35537 0.97603 0.26278 1.00000
O10 O 0.94301 0.06748 0.69846 1.00000
O11 O 0.26347 0.50730 0.13661 1.00000
O12 O 0.58886 0.79034 0.41552 1.00000
O13 O 0.43170 0.20890 0.57319 1.00000
O14 O 0.72317 0.50009 0.86900 1.00000
O15 O 0.05727 0.92753 0.29704 1.00000
O16 O 0.64231 0.01213 0.75293 1.00000
O17 O 0.50009 0.86900 0.72317 1.00000
O18 O 0.20890 0.57319 0.43170 1.00000
O19 O 0.41552 0.58886 0.79034 1.00000
O20 O 0.13661 0.26347 0.50730 1.00000
O21 O 0.97603 0.26278 0.35537 1.00000
O22 O 0.01213 0.75293 0.64231 1.00000
O23 O 0.29704 0.05727 0.92753 1.00000
O24 O 0.06748 0.69846 0.94301 1.00000
