ZrP6(WO8)3
Alexandria ALEXAlex-ID: agm020912418 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
ZrP3WO12 P3(WO6)2
2025-01-28 12:25:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020912418).
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 agm020912418
data_agm020912418
_cell_length_a 9.04590
_cell_length_b 9.04590
_cell_length_c 9.04590
_cell_angle_alpha 58.61049
_cell_angle_beta 58.61049
_cell_angle_gamma 58.61049
_cell_volume 506.78173
_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 0.14014 0.14014 0.14014 1.00000
P1 P 0.96337 0.53718 0.25024 1.00000
P2 P 0.53718 0.25024 0.96337 1.00000
P3 P 0.25024 0.96337 0.53718 1.00000
P4 P 0.74042 0.03637 0.47069 1.00000
P5 P 0.47069 0.74042 0.03637 1.00000
P6 P 0.03637 0.47069 0.74042 1.00000
W1 W 0.85669 0.85669 0.85669 1.00000
W2 W 0.64220 0.64220 0.64220 1.00000
W3 W 0.35569 0.35569 0.35569 1.00000
O1 O 0.87377 0.50090 0.69978 1.00000
O2 O 0.69978 0.87377 0.50090 1.00000
O3 O 0.95041 0.70560 0.07567 1.00000
O4 O 0.50090 0.69978 0.87377 1.00000
O5 O 0.78379 0.57761 0.41480 1.00000
O6 O 0.98965 0.36390 0.23582 1.00000
O7 O 0.70560 0.07567 0.95041 1.00000
O8 O 0.57761 0.41480 0.78379 1.00000
O9 O 0.41480 0.78379 0.57761 1.00000
O10 O 0.75558 0.01394 0.64231 1.00000
O11 O 0.91547 0.04988 0.30310 1.00000
O12 O 0.64231 0.75558 0.01394 1.00000
O13 O 0.36390 0.23582 0.98965 1.00000
O14 O 0.07567 0.95041 0.70560 1.00000
O15 O 0.23582 0.98965 0.36390 1.00000
O16 O 0.57662 0.21571 0.43065 1.00000
O17 O 0.43065 0.57662 0.21571 1.00000
O18 O 0.30310 0.91547 0.04988 1.00000
O19 O 0.01394 0.64231 0.75558 1.00000
O20 O 0.21571 0.43065 0.57662 1.00000
O21 O 0.50569 0.29029 0.12775 1.00000
O22 O 0.04988 0.30310 0.91547 1.00000
O23 O 0.29029 0.12775 0.50569 1.00000
O24 O 0.12775 0.50569 0.29029 1.00000
