NbV3Cu2(PO4)6
Alexandria ALEXAlex-ID: agm005249985 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
NbV(PO4)3 VPO4 Cu2PO4
2024-10-13 01:24:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249985).
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 agm005249985
data_agm005249985
_cell_length_a 8.66807
_cell_length_b 8.66807
_cell_length_c 8.66807
_cell_angle_alpha 60.05369
_cell_angle_beta 60.05369
_cell_angle_gamma 60.05369
_cell_volume 461.08372
_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
Nb1 Nb 0.14033 0.14033 0.14033 1.00000
V1 V 0.64105 0.64105 0.64105 1.00000
V2 V 0.85761 0.85761 0.85761 1.00000
V3 V 0.35793 0.35793 0.35793 1.00000
Cu1 Cu 0.99810 0.99810 0.99810 1.00000
Cu2 Cu 0.49953 0.49953 0.49953 1.00000
P1 P 0.95799 0.54661 0.25072 1.00000
P2 P 0.54661 0.25072 0.95799 1.00000
P3 P 0.25072 0.95799 0.54661 1.00000
P4 P 0.74136 0.03997 0.46706 1.00000
P5 P 0.46706 0.74136 0.03997 1.00000
P6 P 0.03997 0.46706 0.74136 1.00000
O1 O 0.50625 0.30499 0.12006 1.00000
O2 O 0.30499 0.12006 0.50625 1.00000
O3 O 0.12006 0.50625 0.30499 1.00000
O4 O 0.93931 0.73483 0.08424 1.00000
O5 O 0.00329 0.38125 0.19059 1.00000
O6 O 0.76719 0.55635 0.41438 1.00000
O7 O 0.73483 0.08424 0.93931 1.00000
O8 O 0.55635 0.41438 0.76719 1.00000
O9 O 0.80483 0.00324 0.62156 1.00000
O10 O 0.41438 0.76719 0.55635 1.00000
O11 O 0.90836 0.06260 0.27186 1.00000
O12 O 0.62156 0.80483 0.00324 1.00000
O13 O 0.38125 0.19059 0.00329 1.00000
O14 O 0.08424 0.93931 0.73483 1.00000
O15 O 0.58020 0.23294 0.44581 1.00000
O16 O 0.19059 0.00329 0.38125 1.00000
O17 O 0.44581 0.58020 0.23294 1.00000
O18 O 0.27186 0.90836 0.06260 1.00000
O19 O 0.23294 0.44581 0.58020 1.00000
O20 O 0.00324 0.62156 0.80483 1.00000
O21 O 0.06260 0.27186 0.90836 1.00000
O22 O 0.88007 0.49700 0.69050 1.00000
O23 O 0.69050 0.88007 0.49700 1.00000
O24 O 0.49700 0.69050 0.88007 1.00000
