Ba3PtPb2
Alexandria ALEXAlex-ID: agm021005231 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_315_spg62
BaPt BaPb
2025-04-13 13:46:33
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021005231).
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 agm021005231
data_agm021005231
_cell_length_a 4.77363
_cell_length_b 13.99491
_cell_length_c 14.04549
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 938.33062
_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 0.25000 0.44256 0.87633 1.00000
Ba2 Ba 0.75000 0.55744 0.12367 1.00000
Ba3 Ba 0.75000 0.05744 0.37633 1.00000
Ba4 Ba 0.25000 0.94256 0.62367 1.00000
Ba5 Ba 0.25000 0.27510 0.20581 1.00000
Ba6 Ba 0.75000 0.72490 0.79419 1.00000
Ba7 Ba 0.75000 0.22490 0.70581 1.00000
Ba8 Ba 0.25000 0.77510 0.29419 1.00000
Ba9 Ba 0.25000 0.11020 0.95504 1.00000
Ba10 Ba 0.75000 0.88980 0.04496 1.00000
Ba11 Ba 0.75000 0.38980 0.45504 1.00000
Ba12 Ba 0.25000 0.61020 0.54496 1.00000
Pt1 Pt 0.25000 0.37191 0.62901 1.00000
Pt2 Pt 0.75000 0.62809 0.37099 1.00000
Pt3 Pt 0.75000 0.12809 0.12901 1.00000
Pt4 Pt 0.25000 0.87191 0.87099 1.00000
Pb1 Pb 0.25000 0.02183 0.19307 1.00000
Pb2 Pb 0.75000 0.97817 0.80693 1.00000
Pb3 Pb 0.75000 0.47817 0.69307 1.00000
Pb4 Pb 0.25000 0.52183 0.30693 1.00000
Pb5 Pb 0.25000 0.20216 0.51080 1.00000
Pb6 Pb 0.75000 0.79784 0.48920 1.00000
Pb7 Pb 0.75000 0.29784 0.01080 1.00000
Pb8 Pb 0.25000 0.70216 0.98920 1.00000
