NiAs3(PO4)6
Alexandria ALEXAlex-ID: agm020982136 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
NiP4O11 Ni(PO3)2 AsPO5 NiO8
2025-03-06 05:17:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020982136).
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 agm020982136
data_agm020982136
_cell_length_a 8.57221
_cell_length_b 8.57221
_cell_length_c 8.57221
_cell_angle_alpha 56.41189
_cell_angle_beta 56.41189
_cell_angle_gamma 56.41189
_cell_volume 408.45855
_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 0.85586 0.85586 0.85586 1.00000
As1 As 0.14744 0.14744 0.14744 1.00000
As2 As 0.35872 0.35872 0.35872 1.00000
As3 As 0.64254 0.64254 0.64254 1.00000
P1 P 0.46710 0.03791 0.74944 1.00000
P2 P 0.74944 0.46710 0.03791 1.00000
P3 P 0.03791 0.74944 0.46710 1.00000
P4 P 0.96632 0.25585 0.52799 1.00000
P5 P 0.25585 0.52799 0.96632 1.00000
P6 P 0.52799 0.96632 0.25585 1.00000
O1 O 0.48730 0.11226 0.33812 1.00000
O2 O 0.11226 0.33812 0.48730 1.00000
O3 O 0.30800 0.01511 0.96783 1.00000
O4 O 0.33812 0.48730 0.11226 1.00000
O5 O 0.36717 0.24767 0.60928 1.00000
O6 O 0.66522 0.02755 0.71308 1.00000
O7 O 0.96783 0.30800 0.01511 1.00000
O8 O 0.60928 0.36717 0.24767 1.00000
O9 O 0.24767 0.60928 0.36717 1.00000
O10 O 0.97827 0.28619 0.32342 1.00000
O11 O 0.00027 0.04421 0.67528 1.00000
O12 O 0.28619 0.32342 0.97827 1.00000
O13 O 0.71308 0.66522 0.02755 1.00000
O14 O 0.01511 0.96783 0.30800 1.00000
O15 O 0.02755 0.71308 0.66522 1.00000
O16 O 0.75420 0.40406 0.60673 1.00000
O17 O 0.40406 0.60673 0.75420 1.00000
O18 O 0.04421 0.67528 0.00027 1.00000
O19 O 0.32342 0.97827 0.28619 1.00000
O20 O 0.60673 0.75420 0.40406 1.00000
O21 O 0.71642 0.48167 0.86736 1.00000
O22 O 0.67528 0.00027 0.04421 1.00000
O23 O 0.86736 0.71642 0.48167 1.00000
O24 O 0.48167 0.86736 0.71642 1.00000
