Pr(TiPb)6
Alexandria ALEXAlex-ID: agm024121086 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C6_65_spg71
Ti3Pb Pb PrPb3
2025-01-01 10:45:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024121086).
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 agm024121086
data_agm024121086
_cell_length_a 7.64946
_cell_length_b 7.64946
_cell_length_c 7.64946
_cell_angle_alpha 134.79528
_cell_angle_beta 98.81604
_cell_angle_gamma 98.17296
_cell_volume 293.22884
_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
Pr1 Pr 0.00000 0.50000 0.50000 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Ti3 Ti 0.00000 0.00000 0.50000 1.00000
Ti4 Ti 0.00000 0.50000 0.00000 1.00000
Ti5 Ti 0.74681 0.00000 0.74681 1.00000
Ti6 Ti 0.25319 0.00000 0.25319 1.00000
Pb1 Pb 0.66579 0.16579 0.50000 1.00000
Pb2 Pb 0.33421 0.83421 0.50000 1.00000
Pb3 Pb 0.31691 0.50000 0.81691 1.00000
Pb4 Pb 0.68309 0.50000 0.18309 1.00000
Pb5 Pb 0.16445 0.16445 0.00000 1.00000
Pb6 Pb 0.83555 0.83555 0.00000 1.00000
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