K3NdV4O12
Alexandria ALEXAlex-ID: agm010719474 · Space group: P4/n (#85)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_76_spg12
K3V3O8 NdVO4
2024-06-24 11:34:49.713293
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010719474).
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 agm010719474
data_agm010719474
_cell_length_a 7.74251
_cell_length_b 7.74251
_cell_length_c 7.81341
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 468.38639
_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
K1 K 0.00000 0.00000 0.24985 1.00000
K2 K 0.00000 0.00000 0.75015 1.00000
K3 K 0.50000 0.50000 0.24985 1.00000
K4 K 0.50000 0.50000 0.75015 1.00000
K5 K 0.00000 0.50000 0.75167 1.00000
K6 K 0.50000 0.00000 0.24833 1.00000
Nd1 Nd 0.00000 0.50000 0.25020 1.00000
Nd2 Nd 0.50000 0.00000 0.74980 1.00000
V1 V 0.75000 0.25000 0.50000 1.00000
V2 V 0.25000 0.75000 0.50000 1.00000
V3 V 0.75000 0.75000 0.00000 1.00000
V4 V 0.25000 0.25000 0.00000 1.00000
V5 V 0.75000 0.75000 0.50000 1.00000
V6 V 0.25000 0.25000 0.50000 1.00000
V7 V 0.75000 0.25000 0.00000 1.00000
V8 V 0.25000 0.75000 0.00000 1.00000
O1 O 0.76125 0.74192 0.26043 1.00000
O2 O 0.24192 0.73875 0.26043 1.00000
O3 O 0.49775 0.75684 0.50181 1.00000
O4 O 0.74316 0.99775 0.50181 1.00000
O5 O 0.25684 0.00225 0.50181 1.00000
O6 O 0.50225 0.24316 0.50181 1.00000
O7 O 0.99775 0.25684 0.49819 1.00000
O8 O 0.24316 0.49775 0.49819 1.00000
O9 O 0.75684 0.50225 0.49819 1.00000
O10 O 0.74192 0.23875 0.73957 1.00000
O11 O 0.26125 0.24192 0.73957 1.00000
O12 O 0.00225 0.74316 0.49819 1.00000
O13 O 0.51100 0.24309 0.99180 1.00000
O14 O 0.25808 0.76125 0.73957 1.00000
O15 O 0.73875 0.75808 0.73957 1.00000
O16 O 0.75691 0.51100 0.00820 1.00000
O17 O 0.24309 0.48900 0.00820 1.00000
O18 O 0.48900 0.75691 0.99180 1.00000
O19 O 0.01100 0.74309 0.00820 1.00000
O20 O 0.25691 0.01100 0.99180 1.00000
O21 O 0.74309 0.98900 0.99180 1.00000
O22 O 0.98900 0.25691 0.00820 1.00000
O23 O 0.23875 0.25808 0.26043 1.00000
O24 O 0.75808 0.26125 0.26043 1.00000
