NbFeP3PbO12
Alexandria ALEXAlex-ID: agm010946497 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
NbPO5 Fe3P4PbO14 P2Pb2O7
2025-02-05 21:42:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010946497).
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 agm010946497
data_agm010946497
_cell_length_a 9.53290
_cell_length_b 9.53290
_cell_length_c 9.53290
_cell_angle_alpha 53.21730
_cell_angle_beta 53.21730
_cell_angle_gamma 53.21730
_cell_volume 515.25964
_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 0.15118 0.15118 0.15118 1.00000
Nb2 Nb 0.65118 0.65118 0.65118 1.00000
Fe1 Fe 0.34201 0.34201 0.34201 1.00000
Fe2 Fe 0.84201 0.84201 0.84201 1.00000
P1 P 0.74884 0.46563 0.04171 1.00000
P2 P 0.04171 0.74884 0.46563 1.00000
P3 P 0.46563 0.04171 0.74884 1.00000
P4 P 0.54171 0.96563 0.24884 1.00000
P5 P 0.96563 0.24884 0.54171 1.00000
P6 P 0.24884 0.54171 0.96563 1.00000
Pb1 Pb 0.97364 0.97364 0.97364 1.00000
Pb2 Pb 0.47364 0.47364 0.47364 1.00000
O1 O 0.21685 0.53339 0.14543 1.00000
O2 O 0.53339 0.14543 0.21685 1.00000
O3 O 0.14543 0.21685 0.53339 1.00000
O4 O 0.94984 0.31207 0.04849 1.00000
O5 O 0.60186 0.38308 0.22578 1.00000
O6 O 0.71685 0.64543 0.03339 1.00000
O7 O 0.04849 0.94984 0.31207 1.00000
O8 O 0.22578 0.60186 0.38308 1.00000
O9 O 0.38308 0.22578 0.60186 1.00000
O10 O 0.36657 0.98911 0.24470 1.00000
O11 O 0.72578 0.88308 0.10186 1.00000
O12 O 0.98911 0.24470 0.36657 1.00000
O13 O 0.03339 0.71685 0.64543 1.00000
O14 O 0.31207 0.04849 0.94984 1.00000
O15 O 0.64543 0.03339 0.71685 1.00000
O16 O 0.54849 0.81207 0.44984 1.00000
O17 O 0.81207 0.44984 0.54849 1.00000
O18 O 0.88308 0.10186 0.72578 1.00000
O19 O 0.24470 0.36657 0.98911 1.00000
O20 O 0.44984 0.54849 0.81207 1.00000
O21 O 0.10186 0.72578 0.88308 1.00000
O22 O 0.86657 0.74470 0.48911 1.00000
O23 O 0.48911 0.86657 0.74470 1.00000
O24 O 0.74470 0.48911 0.86657 1.00000
