NaV2P2HO9
Alexandria ALEXAlex-ID: agm006320643 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E9_2_spg11
NaVPHO5 VPO4
2025-03-05 04:56:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006320643).
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 agm006320643
data_agm006320643
_cell_length_a 6.33369
_cell_length_b 6.82068
_cell_length_c 9.01967
_cell_angle_alpha 90.00000
_cell_angle_beta 107.91581
_cell_angle_gamma 90.00000
_cell_volume 370.75620
_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 0.99728 0.75000 0.37825 1.00000
Na2 Na 0.00272 0.25000 0.62175 1.00000
V1 V 0.47174 0.75000 0.79074 1.00000
V2 V 0.52826 0.25000 0.20926 1.00000
V3 V 0.50000 0.50000 0.50000 1.00000
V4 V 0.50000 0.00000 0.50000 1.00000
P1 P 0.90577 0.75000 0.70038 1.00000
P2 P 0.56544 0.25000 0.83706 1.00000
P3 P 0.43456 0.75000 0.16294 1.00000
P4 P 0.09423 0.25000 0.29962 1.00000
H1 H 0.92683 0.25000 0.98740 1.00000
H2 H 0.07317 0.75000 0.01260 1.00000
O1 O 0.83272 0.56620 0.59461 1.00000
O2 O 0.83272 0.93380 0.59461 1.00000
O3 O 0.82862 0.25000 0.87780 1.00000
O4 O 0.80428 0.75000 0.83692 1.00000
O5 O 0.84220 0.25000 0.22554 1.00000
O6 O 0.41136 0.75000 0.55867 1.00000
O7 O 0.48086 0.43564 0.73343 1.00000
O8 O 0.48086 0.06436 0.73343 1.00000
O9 O 0.52340 0.75000 0.02580 1.00000
O10 O 0.47660 0.25000 0.97420 1.00000
O11 O 0.51914 0.56436 0.26657 1.00000
O12 O 0.51914 0.93564 0.26657 1.00000
O13 O 0.58864 0.25000 0.44133 1.00000
O14 O 0.15780 0.75000 0.77446 1.00000
O15 O 0.19572 0.25000 0.16308 1.00000
O16 O 0.17138 0.75000 0.12220 1.00000
O17 O 0.16728 0.06620 0.40539 1.00000
O18 O 0.16728 0.43380 0.40539 1.00000
