ZrNb(PO4)3
Alexandria ALEXAlex-ID: agm021759080 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D12_0_spg161
ZrNb(PO4)3
2024-09-30 21:31:38.774556
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021759080).
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 agm021759080
data_agm021759080
_cell_length_a 9.18683
_cell_length_b 9.18683
_cell_length_c 9.18683
_cell_angle_alpha 57.92612
_cell_angle_beta 57.92612
_cell_angle_gamma 57.92612
_cell_volume 522.16231
_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 0.35981 0.35981 0.35981 1.00000
Zr2 Zr 0.85981 0.85981 0.85981 1.00000
Nb1 Nb 0.64269 0.64269 0.64269 1.00000
Nb2 Nb 0.14269 0.14269 0.14269 1.00000
P1 P 0.26011 0.96448 0.52545 1.00000
P2 P 0.52545 0.26011 0.96448 1.00000
P3 P 0.96448 0.52545 0.26011 1.00000
P4 P 0.46448 0.76011 0.02545 1.00000
P5 P 0.02545 0.46448 0.76011 1.00000
P6 P 0.76011 0.02545 0.46448 1.00000
O1 O 0.28135 0.13002 0.50088 1.00000
O2 O 0.50088 0.28135 0.13002 1.00000
O3 O 0.13002 0.50088 0.28135 1.00000
O4 O 0.63002 0.78135 0.00088 1.00000
O5 O 0.00088 0.63002 0.78135 1.00000
O6 O 0.78135 0.00088 0.63002 1.00000
O7 O 0.73831 0.85372 0.49411 1.00000
O8 O 0.49411 0.73831 0.85372 1.00000
O9 O 0.85372 0.49411 0.73831 1.00000
O10 O 0.35372 0.23831 0.99411 1.00000
O11 O 0.99411 0.35372 0.23831 1.00000
O12 O 0.23831 0.99411 0.35372 1.00000
O13 O 0.59710 0.19763 0.42407 1.00000
O14 O 0.42407 0.59710 0.19763 1.00000
O15 O 0.19763 0.42407 0.59710 1.00000
O16 O 0.69763 0.09710 0.92407 1.00000
O17 O 0.92407 0.69763 0.09710 1.00000
O18 O 0.09710 0.92407 0.69763 1.00000
O19 O 0.43758 0.79444 0.54827 1.00000
O20 O 0.54827 0.43758 0.79444 1.00000
O21 O 0.79444 0.54827 0.43758 1.00000
O22 O 0.29444 0.93758 0.04827 1.00000
O23 O 0.04827 0.29444 0.93758 1.00000
O24 O 0.93758 0.04827 0.29444 1.00000
