NbV3Cr2(PO4)6
Alexandria ALEXAlex-ID: agm005278236 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
VPO4 Cr2P2O7 NbPO5
2024-10-13 01:39:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278236).
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 agm005278236
data_agm005278236
_cell_length_a 8.67982
_cell_length_b 8.69354
_cell_length_c 8.69354
_cell_angle_alpha 60.00000
_cell_angle_beta 59.94770
_cell_angle_gamma 59.94771
_cell_volume 463.49535
_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 0.56746 0.14418 0.14418 1.00000
V1 V 0.07306 0.64231 0.64231 1.00000
V2 V 0.43284 0.85572 0.85572 1.00000
V3 V 0.92808 0.35731 0.35731 1.00000
Cr1 Cr 0.00684 0.99772 0.99772 1.00000
Cr2 Cr 0.50328 0.49891 0.49891 1.00000
P1 P 0.24518 0.25230 0.55004 1.00000
P2 P 0.24518 0.95248 0.25230 1.00000
P3 P 0.24518 0.55004 0.95248 1.00000
P4 P 0.74964 0.46096 0.04397 1.00000
P5 P 0.74964 0.04397 0.74543 1.00000
P6 P 0.74964 0.74543 0.46096 1.00000
O1 O 0.07008 0.10858 0.31243 1.00000
O2 O 0.07008 0.50891 0.10858 1.00000
O3 O 0.07008 0.31243 0.50891 1.00000
O4 O 0.23564 0.09159 0.74277 1.00000
O5 O 0.42389 0.18180 0.38732 1.00000
O6 O 0.27980 0.41111 0.55008 1.00000
O7 O 0.23564 0.93001 0.09159 1.00000
O8 O 0.27980 0.75901 0.41111 1.00000
O9 O 0.57027 0.60995 0.00221 1.00000
O10 O 0.27980 0.55008 0.75901 1.00000
O11 O 0.76330 0.25920 0.06995 1.00000
O12 O 0.57027 0.00221 0.81757 1.00000
O13 O 0.42389 0.00698 0.18180 1.00000
O14 O 0.23564 0.74277 0.93001 1.00000
O15 O 0.72695 0.44438 0.24127 1.00000
O16 O 0.42389 0.38732 0.00698 1.00000
O17 O 0.72695 0.24127 0.58740 1.00000
O18 O 0.76330 0.06995 0.90755 1.00000
O19 O 0.72695 0.58740 0.44438 1.00000
O20 O 0.57027 0.81757 0.60995 1.00000
O21 O 0.76330 0.90755 0.25920 1.00000
O22 O 0.93139 0.68947 0.48964 1.00000
O23 O 0.93139 0.48964 0.88950 1.00000
O24 O 0.93139 0.88950 0.68947 1.00000
