NiPO4
Alexandria ALEXAlex-ID: agm005237694 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_941_spg14
Ni(PO3)2 Ni2P2O7 NiO8
2023-05-10 03:24:46.253508
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237694).
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 agm005237694
data_agm005237694
_cell_length_a 10.01773
_cell_length_b 5.08638
_cell_length_c 8.89380
_cell_angle_alpha 58.43445
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 386.12399
_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
Ni1 Ni 0.82445 0.17676 0.03415 1.00000
Ni2 Ni 0.32445 0.82324 0.46585 1.00000
Ni3 Ni 0.67555 0.17676 0.53415 1.00000
Ni4 Ni 0.17555 0.82324 0.96585 1.00000
P1 P 0.60362 0.87263 0.30852 1.00000
P2 P 0.10362 0.12737 0.19148 1.00000
P3 P 0.89638 0.87263 0.80852 1.00000
P4 P 0.39638 0.12737 0.69148 1.00000
O1 O 0.34369 0.43531 0.66617 1.00000
O2 O 0.15067 0.10925 0.03132 1.00000
O3 O 0.15723 0.85899 0.36941 1.00000
O4 O 0.94897 0.11362 0.20409 1.00000
O5 O 0.44897 0.88638 0.29591 1.00000
O6 O 0.65723 0.14101 0.13059 1.00000
O7 O 0.65067 0.89075 0.46868 1.00000
O8 O 0.84369 0.56469 0.83383 1.00000
O9 O 0.15631 0.43531 0.16617 1.00000
O10 O 0.34933 0.10925 0.53132 1.00000
O11 O 0.34277 0.85899 0.86941 1.00000
O12 O 0.55103 0.11362 0.70409 1.00000
O13 O 0.05103 0.88638 0.79591 1.00000
O14 O 0.84277 0.14101 0.63059 1.00000
O15 O 0.84933 0.89075 0.96868 1.00000
O16 O 0.65631 0.56469 0.33383 1.00000
