VCdP3RuO12
Alexandria ALEXAlex-ID: agm010940767 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
V(PO3)3 V2Cd5(P2O7)4 V2Cd(P2O7)2 RuO2
2024-05-31 00:06:28.880117
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010940767).
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 agm010940767
data_agm010940767
_cell_length_a 8.82747
_cell_length_b 8.82747
_cell_length_c 8.82747
_cell_angle_alpha 58.68615
_cell_angle_beta 58.68615
_cell_angle_gamma 58.68615
_cell_volume 471.79675
_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
V1 V 0.85541 0.85541 0.85541 1.00000
V2 V 0.35541 0.35541 0.35541 1.00000
Cd1 Cd 0.99961 0.99961 0.99961 1.00000
Cd2 Cd 0.49961 0.49961 0.49961 1.00000
P1 P 0.53963 0.25046 0.96172 1.00000
P2 P 0.25046 0.96172 0.53963 1.00000
P3 P 0.96172 0.53963 0.25046 1.00000
P4 P 0.03963 0.46172 0.75046 1.00000
P5 P 0.75046 0.03963 0.46172 1.00000
P6 P 0.46172 0.75046 0.03963 1.00000
Ru1 Ru 0.64419 0.64419 0.64419 1.00000
Ru2 Ru 0.14419 0.14419 0.14419 1.00000
O1 O 0.48471 0.70548 0.88151 1.00000
O2 O 0.88151 0.48471 0.70548 1.00000
O3 O 0.72920 0.08161 0.94127 1.00000
O4 O 0.70548 0.88151 0.48471 1.00000
O5 O 0.38151 0.20548 0.98471 1.00000
O6 O 0.56195 0.41758 0.76816 1.00000
O7 O 0.08161 0.94127 0.72920 1.00000
O8 O 0.41758 0.76816 0.56195 1.00000
O9 O 0.00522 0.62065 0.80167 1.00000
O10 O 0.76816 0.56195 0.41758 1.00000
O11 O 0.06195 0.26816 0.91758 1.00000
O12 O 0.80167 0.00522 0.62065 1.00000
O13 O 0.20548 0.98471 0.38151 1.00000
O14 O 0.94127 0.72920 0.08161 1.00000
O15 O 0.22920 0.44127 0.58161 1.00000
O16 O 0.98471 0.38151 0.20548 1.00000
O17 O 0.58161 0.22920 0.44127 1.00000
O18 O 0.91758 0.06195 0.26816 1.00000
O19 O 0.44127 0.58161 0.22920 1.00000
O20 O 0.62065 0.80167 0.00522 1.00000
O21 O 0.30167 0.12065 0.50522 1.00000
O22 O 0.26816 0.91758 0.06195 1.00000
O23 O 0.12065 0.50522 0.30167 1.00000
O24 O 0.50522 0.30167 0.12065 1.00000
