Ba3Pb
Alexandria ALEXAlex-ID: agm005489152 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_4_spg59
Ba2Pb Ba
2023-03-18 08:49:22.813890
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489152).
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 agm005489152
data_agm005489152
_cell_length_a 5.94927
_cell_length_b 7.90207
_cell_length_c 7.91093
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 371.90518
_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
Ba1 Ba 0.50000 0.40596 0.00000 1.00000
Ba2 Ba 0.00000 0.59404 0.50000 1.00000
Ba3 Ba 0.00000 0.15436 0.25860 1.00000
Ba4 Ba 0.00000 0.15436 0.74140 1.00000
Ba5 Ba 0.50000 0.84564 0.75860 1.00000
Ba6 Ba 0.50000 0.84564 0.24140 1.00000
Pb1 Pb 0.00000 0.69467 0.00000 1.00000
Pb2 Pb 0.50000 0.30533 0.50000 1.00000
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