K2Ni(PO3)4
Alexandria ALEXAlex-ID: agm005277933 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D12_4_spg9
KNi(PO3)3 KPO3
2024-10-14 03:40:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277933).
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 agm005277933
data_agm005277933
_cell_length_a 7.72783
_cell_length_b 8.49987
_cell_length_c 8.49987
_cell_angle_alpha 97.37150
_cell_angle_beta 98.45268
_cell_angle_gamma 98.45268
_cell_volume 539.80450
_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 0.31753 0.56273 0.83100 1.00000
K2 K 0.81753 0.83100 0.56273 1.00000
K3 K 0.98535 0.86951 0.11872 1.00000
K4 K 0.48535 0.11872 0.86951 1.00000
Ni1 Ni 0.65545 0.51514 0.21329 1.00000
Ni2 Ni 0.15545 0.21329 0.51514 1.00000
P1 P 0.82316 0.49135 0.87375 1.00000
P2 P 0.32316 0.87375 0.49135 1.00000
P3 P 0.58273 0.39682 0.55261 1.00000
P4 P 0.08273 0.55261 0.39682 1.00000
P5 P 0.98193 0.18889 0.86360 1.00000
P6 P 0.48193 0.86360 0.18889 1.00000
P7 P 0.74231 0.18084 0.33275 1.00000
P8 P 0.24231 0.33275 0.18084 1.00000
O1 O 0.00255 0.59215 0.90859 1.00000
O2 O 0.50255 0.90859 0.59215 1.00000
O3 O 0.38934 0.84935 0.01951 1.00000
O4 O 0.88934 0.01951 0.84935 1.00000
O5 O 0.92712 0.62878 0.33453 1.00000
O6 O 0.42712 0.33453 0.62878 1.00000
O7 O 0.68834 0.52579 0.97942 1.00000
O8 O 0.18834 0.97942 0.52579 1.00000
O9 O 0.75870 0.30675 0.22466 1.00000
O10 O 0.25870 0.22466 0.30675 1.00000
O11 O 0.82647 0.29916 0.85695 1.00000
O12 O 0.32647 0.85695 0.29916 1.00000
O13 O 0.61217 0.75549 0.23590 1.00000
O14 O 0.11217 0.23590 0.75549 1.00000
O15 O 0.57799 0.04842 0.23945 1.00000
O16 O 0.07799 0.23945 0.04842 1.00000
O17 O 0.56230 0.50305 0.42552 1.00000
O18 O 0.06230 0.42552 0.50305 1.00000
O19 O 0.89731 0.09872 0.38228 1.00000
O20 O 0.39731 0.38228 0.09872 1.00000
O21 O 0.73519 0.50561 0.69126 1.00000
O22 O 0.23519 0.69126 0.50561 1.00000
O23 O 0.67306 0.24461 0.49566 1.00000
O24 O 0.17306 0.49566 0.24461 1.00000
