NaV3Cr(PO4)6
Alexandria ALEXAlex-ID: agm010684444 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6E24_0_spg146
NaV2(PO4)3 Cr(PO3)3 NaCrP2O7 VPO5
2024-12-22 22:19:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010684444).
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 agm010684444
data_agm010684444
_cell_length_a 8.76309
_cell_length_b 8.76309
_cell_length_c 8.76309
_cell_angle_alpha 58.24136
_cell_angle_beta 58.24136
_cell_angle_gamma 58.24136
_cell_volume 456.66546
_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
Na1 Na 0.99993 0.99993 0.99993 1.00000
V1 V 0.14489 0.14489 0.14489 1.00000
V2 V 0.36020 0.36020 0.36020 1.00000
V3 V 0.64032 0.64032 0.64032 1.00000
Cr1 Cr 0.85674 0.85674 0.85674 1.00000
P1 P 0.03400 0.75007 0.46760 1.00000
P2 P 0.46760 0.03400 0.75007 1.00000
P3 P 0.75007 0.46760 0.03400 1.00000
P4 P 0.25141 0.53466 0.96635 1.00000
P5 P 0.53466 0.96635 0.25141 1.00000
P6 P 0.96635 0.25141 0.53466 1.00000
O1 O 0.13118 0.30353 0.49174 1.00000
O2 O 0.30353 0.49174 0.13118 1.00000
O3 O 0.04834 0.92982 0.28571 1.00000
O4 O 0.49174 0.13118 0.30353 1.00000
O5 O 0.22295 0.58217 0.41798 1.00000
O6 O 0.02003 0.76182 0.64054 1.00000
O7 O 0.28571 0.04834 0.92982 1.00000
O8 O 0.41798 0.22295 0.58217 1.00000
O9 O 0.58217 0.41798 0.22295 1.00000
O10 O 0.22729 0.36179 0.98758 1.00000
O11 O 0.07456 0.71409 0.95781 1.00000
O12 O 0.36179 0.98758 0.22729 1.00000
O13 O 0.64054 0.02003 0.76182 1.00000
O14 O 0.92982 0.28571 0.04834 1.00000
O15 O 0.76182 0.64054 0.02003 1.00000
O16 O 0.42411 0.57027 0.77821 1.00000
O17 O 0.57027 0.77821 0.42411 1.00000
O18 O 0.71409 0.95781 0.07456 1.00000
O19 O 0.98758 0.22729 0.36179 1.00000
O20 O 0.77821 0.42411 0.57027 1.00000
O21 O 0.50088 0.86443 0.70941 1.00000
O22 O 0.95781 0.07456 0.71409 1.00000
O23 O 0.70941 0.50088 0.86443 1.00000
O24 O 0.86443 0.70941 0.50088 1.00000
