NiP2O7
Alexandria ALEXAlex-ID: agm005221672 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_72_spg2
NiP4O11 Ni(PO3)2 NiO8
2023-05-08 16:36:37.957701
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221672).
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 agm005221672
data_agm005221672
_cell_length_a 5.34234
_cell_length_b 6.92143
_cell_length_c 8.43550
_cell_angle_alpha 70.59954
_cell_angle_beta 89.47250
_cell_angle_gamma 89.59790
_cell_volume 294.19076
_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 0.75032 0.79189 0.27271 1.00000
Ni2 Ni 0.24968 0.20811 0.72729 1.00000
P1 P 0.25460 0.44804 0.30853 1.00000
P2 P 0.75485 0.88543 0.83584 1.00000
P3 P 0.74540 0.55196 0.69147 1.00000
P4 P 0.24515 0.11457 0.16416 1.00000
O1 O 0.48911 0.57806 0.27853 1.00000
O2 O 0.51875 0.98927 0.74647 1.00000
O3 O 0.24274 0.12326 0.98251 1.00000
O4 O 0.00843 0.01582 0.25780 1.00000
O5 O 0.75168 0.65111 0.83970 1.00000
O6 O 0.02396 0.58301 0.28626 1.00000
O7 O 0.51089 0.42194 0.72147 1.00000
O8 O 0.25698 0.27292 0.47507 1.00000
O9 O 0.99157 0.98418 0.74220 1.00000
O10 O 0.75726 0.87674 0.01749 1.00000
O11 O 0.74302 0.72708 0.52493 1.00000
O12 O 0.48125 0.01073 0.25353 1.00000
O13 O 0.24832 0.34889 0.16030 1.00000
O14 O 0.97604 0.41699 0.71374 1.00000
Get direct link