K2NiPHO5
Alexandria ALEXAlex-ID: agm006337150 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_63_spg14
K2PHO4 NiO
2024-06-24 12:05:52.496359
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337150).
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 agm006337150
data_agm006337150
_cell_length_a 10.78292
_cell_length_b 6.28191
_cell_length_c 7.96813
_cell_angle_alpha 86.55038
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 538.76167
_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 0.89178 0.65192 0.25636 1.00000
K2 K 0.19919 0.64976 0.08564 1.00000
K3 K 0.60822 0.15192 0.25636 1.00000
K4 K 0.30081 0.14976 0.08564 1.00000
K5 K 0.69919 0.85024 0.91436 1.00000
K6 K 0.39178 0.84808 0.74364 1.00000
K7 K 0.80081 0.35024 0.91436 1.00000
K8 K 0.10822 0.34808 0.74364 1.00000
Ni1 Ni 0.14279 0.89532 0.47928 1.00000
Ni2 Ni 0.35721 0.39532 0.47928 1.00000
Ni3 Ni 0.64279 0.60468 0.52072 1.00000
Ni4 Ni 0.85721 0.10468 0.52072 1.00000
P1 P 0.49221 0.65116 0.24502 1.00000
P2 P 0.00779 0.15116 0.24502 1.00000
P3 P 0.99221 0.84884 0.75498 1.00000
P4 P 0.50779 0.34884 0.75498 1.00000
H1 H 0.36567 0.98790 0.43074 1.00000
H2 H 0.13433 0.48790 0.43074 1.00000
H3 H 0.86567 0.51210 0.56926 1.00000
H4 H 0.63433 0.01210 0.56926 1.00000
O1 O 0.79575 0.41771 0.54750 1.00000
O2 O 0.70425 0.91771 0.54750 1.00000
O3 O 0.46837 0.71671 0.43235 1.00000
O4 O 0.08221 0.93957 0.23049 1.00000
O5 O 0.03163 0.21671 0.43235 1.00000
O6 O 0.41779 0.43957 0.23049 1.00000
O7 O 0.63571 0.61055 0.23780 1.00000
O8 O 0.44873 0.82271 0.11389 1.00000
O9 O 0.86429 0.11055 0.23780 1.00000
O10 O 0.05127 0.32271 0.11389 1.00000
O11 O 0.94873 0.67729 0.88611 1.00000
O12 O 0.13571 0.88945 0.76220 1.00000
O13 O 0.55127 0.17729 0.88611 1.00000
O14 O 0.36429 0.38945 0.76220 1.00000
O15 O 0.58221 0.56043 0.76951 1.00000
O16 O 0.96837 0.78329 0.56765 1.00000
O17 O 0.91779 0.06043 0.76951 1.00000
O18 O 0.53163 0.28329 0.56765 1.00000
O19 O 0.29575 0.08229 0.45250 1.00000
O20 O 0.20425 0.58229 0.45250 1.00000
