Zr3NiP6(PbO12)2
Alexandria ALEXAlex-ID: agm010958741 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
NiP2(PbO4)2 Ni3(PO4)2 Zr4P6PbO24
2025-03-12 07:21:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010958741).
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 agm010958741
data_agm010958741
_cell_length_a 9.40437
_cell_length_b 9.40437
_cell_length_c 9.40437
_cell_angle_alpha 55.99825
_cell_angle_beta 55.99825
_cell_angle_gamma 55.99825
_cell_volume 533.60574
_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
Zr1 Zr 0.14630 0.14630 0.14630 1.00000
Zr2 Zr 0.35033 0.35033 0.35033 1.00000
Zr3 Zr 0.65050 0.65050 0.65050 1.00000
Ni1 Ni 0.84637 0.84637 0.84637 1.00000
P1 P 0.54379 0.95712 0.24585 1.00000
P2 P 0.95712 0.24585 0.54379 1.00000
P3 P 0.24585 0.54379 0.95712 1.00000
P4 P 0.74704 0.47060 0.04266 1.00000
P5 P 0.04266 0.74704 0.47060 1.00000
P6 P 0.47060 0.04266 0.74704 1.00000
Pb1 Pb 0.98308 0.98308 0.98308 1.00000
Pb2 Pb 0.49902 0.49902 0.49902 1.00000
O1 O 0.28994 0.50527 0.11427 1.00000
O2 O 0.50527 0.11427 0.28994 1.00000
O3 O 0.92727 0.30084 0.05290 1.00000
O4 O 0.11427 0.28994 0.50527 1.00000
O5 O 0.74840 0.63933 0.02558 1.00000
O6 O 0.58873 0.41487 0.22694 1.00000
O7 O 0.05290 0.92727 0.30084 1.00000
O8 O 0.22694 0.58873 0.41487 1.00000
O9 O 0.37507 0.98642 0.22892 1.00000
O10 O 0.41487 0.22694 0.58873 1.00000
O11 O 0.71295 0.95046 0.06694 1.00000
O12 O 0.98642 0.22892 0.37507 1.00000
O13 O 0.02558 0.74840 0.63933 1.00000
O14 O 0.30084 0.05290 0.92727 1.00000
O15 O 0.58319 0.77352 0.40932 1.00000
O16 O 0.63933 0.02558 0.74840 1.00000
O17 O 0.77352 0.40932 0.58319 1.00000
O18 O 0.95046 0.06694 0.71295 1.00000
O19 O 0.40932 0.58319 0.77352 1.00000
O20 O 0.22892 0.37507 0.98642 1.00000
O21 O 0.88467 0.71115 0.49709 1.00000
O22 O 0.06694 0.71295 0.95046 1.00000
O23 O 0.49709 0.88467 0.71115 1.00000
O24 O 0.71115 0.49709 0.88467 1.00000
