Nb3P6RuO24
Alexandria ALEXAlex-ID: agm020916366 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
Nb3P6RuO24
2024-12-22 21:20:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020916366).
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 agm020916366
data_agm020916366
_cell_length_a 9.05921
_cell_length_b 9.05921
_cell_length_c 9.05921
_cell_angle_alpha 57.67551
_cell_angle_beta 57.67551
_cell_angle_gamma 57.67551
_cell_volume 497.64095
_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 0.85761 0.85761 0.85761 1.00000
Nb2 Nb 0.64276 0.64276 0.64276 1.00000
Nb3 Nb 0.35968 0.35968 0.35968 1.00000
P1 P 0.52508 0.25227 0.96846 1.00000
P2 P 0.25227 0.96846 0.52508 1.00000
P3 P 0.96846 0.52508 0.25227 1.00000
P4 P 0.03318 0.46249 0.75751 1.00000
P5 P 0.75751 0.03318 0.46249 1.00000
P6 P 0.46249 0.75751 0.03318 1.00000
Ru1 Ru 0.14480 0.14480 0.14480 1.00000
O1 O 0.50311 0.71138 0.87019 1.00000
O2 O 0.87019 0.50311 0.71138 1.00000
O3 O 0.69569 0.07012 0.94990 1.00000
O4 O 0.71138 0.87019 0.50311 1.00000
O5 O 0.57963 0.41399 0.78795 1.00000
O6 O 0.35147 0.25348 0.98013 1.00000
O7 O 0.07012 0.94990 0.69569 1.00000
O8 O 0.41399 0.78795 0.57963 1.00000
O9 O 0.78795 0.57963 0.41399 1.00000
O10 O 0.00701 0.64264 0.76494 1.00000
O11 O 0.03849 0.29743 0.93568 1.00000
O12 O 0.76494 0.00701 0.64264 1.00000
O13 O 0.25348 0.98013 0.35147 1.00000
O14 O 0.94990 0.69569 0.07012 1.00000
O15 O 0.98013 0.35147 0.25348 1.00000
O16 O 0.21339 0.42603 0.58659 1.00000
O17 O 0.58659 0.21339 0.42603 1.00000
O18 O 0.93568 0.03849 0.29743 1.00000
O19 O 0.64264 0.76494 0.00701 1.00000
O20 O 0.42603 0.58659 0.21339 1.00000
O21 O 0.28102 0.13485 0.50080 1.00000
O22 O 0.29743 0.93568 0.03849 1.00000
O23 O 0.13485 0.50080 0.28102 1.00000
O24 O 0.50080 0.28102 0.13485 1.00000
