Ti2Nb(PbO3)3
Alexandria ALEXAlex-ID: agm044650972 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D9_45_spg123
Ti3PbO7 TiPbO3 Nb4Pb3O13 Pb
2024-12-09 08:06:25.413663
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044650972).
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 agm044650972
data_agm044650972
_cell_length_a 4.04192
_cell_length_b 4.04192
_cell_length_c 12.08470
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.51802
_cell_volume 197.42150
_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
Ti1 Ti 0.02730 0.97270 0.66452 1.00000
Ti2 Ti 0.02730 0.97270 0.33548 1.00000
Nb1 Nb 0.01258 0.98742 0.00000 1.00000
Pb1 Pb 0.56639 0.43361 0.50000 1.00000
Pb2 Pb 0.54867 0.45133 0.18330 1.00000
Pb3 Pb 0.54867 0.45133 0.81670 1.00000
O1 O 0.50520 0.00145 0.33339 1.00000
O2 O 0.50855 0.99590 0.00000 1.00000
O3 O 0.50520 0.00145 0.66661 1.00000
O4 O 0.99849 0.00151 0.50000 1.00000
O5 O 0.00134 0.99866 0.17067 1.00000
O6 O 0.00134 0.99866 0.82933 1.00000
O7 O 0.99855 0.49480 0.33339 1.00000
O8 O 0.00410 0.49145 0.00000 1.00000
O9 O 0.99855 0.49480 0.66661 1.00000
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