Ca(PrPb)4
Alexandria ALEXAlex-ID: agm003594881 · Space group: P4_2/n (#86)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_177_spg86
Pr4Pb3 Ca2Pb Pr3Pb4
2022-04-04 15:56:12.811820
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003594881).
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 agm003594881
data_agm003594881
_cell_length_a 6.54110
_cell_length_b 10.00740
_cell_length_c 10.00740
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 655.07832
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
Pr1 Pr 0.37603 0.31781 0.90850 1.00000
Pr2 Pr 0.87603 0.59150 0.81781 1.00000
Pr3 Pr 0.37603 0.68219 0.09150 1.00000
Pr4 Pr 0.12397 0.18219 0.59150 1.00000
Pr5 Pr 0.62397 0.90850 0.68219 1.00000
Pr6 Pr 0.12397 0.81781 0.40850 1.00000
Pr7 Pr 0.87603 0.40850 0.18219 1.00000
Pr8 Pr 0.62397 0.09150 0.31781 1.00000
Pb1 Pb 0.62486 0.77257 0.38079 1.00000
Pb2 Pb 0.62486 0.22743 0.61921 1.00000
Pb3 Pb 0.12486 0.88079 0.72743 1.00000
Pb4 Pb 0.87514 0.27257 0.88079 1.00000
Pb5 Pb 0.87514 0.72743 0.11921 1.00000
Pb6 Pb 0.37514 0.38079 0.22743 1.00000
Pb7 Pb 0.37514 0.61921 0.77257 1.00000
Pb8 Pb 0.12486 0.11921 0.27257 1.00000
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