BaIn2PdPb6
Alexandria ALEXAlex-ID: agm071567352 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2679_spg212
BaPb3 In7Pd3 In3Pd2 Pb
2024-09-10 10:27:24.606796
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071567352).
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 agm071567352
data_agm071567352
_cell_length_a 10.69949
_cell_length_b 10.69949
_cell_length_c 10.69949
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1224.86741
_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 0.62500 0.62500 0.62500 1.00000
Ba2 Ba 0.87500 0.37500 0.12500 1.00000
Ba3 Ba 0.37500 0.12500 0.87500 1.00000
Ba4 Ba 0.12500 0.87500 0.37500 1.00000
In1 In 0.40276 0.40276 0.40276 1.00000
In2 In 0.09724 0.59724 0.90276 1.00000
In3 In 0.59724 0.90276 0.09724 1.00000
In4 In 0.90276 0.09724 0.59724 1.00000
In5 In 0.65276 0.15276 0.34724 1.00000
In6 In 0.84724 0.84724 0.84724 1.00000
In7 In 0.15276 0.34724 0.65276 1.00000
In8 In 0.34724 0.65276 0.15276 1.00000
Pd1 Pd 0.12500 0.12500 0.12500 1.00000
Pd2 Pd 0.37500 0.87500 0.62500 1.00000
Pd3 Pd 0.87500 0.62500 0.37500 1.00000
Pd4 Pd 0.62500 0.37500 0.87500 1.00000
Pb1 Pb 0.91026 0.72251 0.12735 1.00000
Pb2 Pb 0.58974 0.27749 0.62735 1.00000
Pb3 Pb 0.08974 0.22251 0.37265 1.00000
Pb4 Pb 0.41026 0.77749 0.87265 1.00000
Pb5 Pb 0.12735 0.91026 0.72251 1.00000
Pb6 Pb 0.62735 0.58974 0.27749 1.00000
Pb7 Pb 0.37265 0.08974 0.22251 1.00000
Pb8 Pb 0.87265 0.41026 0.77749 1.00000
Pb9 Pb 0.72251 0.12735 0.91026 1.00000
Pb10 Pb 0.27749 0.62735 0.58974 1.00000
Pb11 Pb 0.22251 0.37265 0.08974 1.00000
Pb12 Pb 0.77749 0.87265 0.41026 1.00000
Pb13 Pb 0.97251 0.66026 0.62265 1.00000
Pb14 Pb 0.52749 0.33974 0.12265 1.00000
Pb15 Pb 0.47251 0.83974 0.37735 1.00000
Pb16 Pb 0.02749 0.16026 0.87735 1.00000
Pb17 Pb 0.16026 0.87735 0.02749 1.00000
Pb18 Pb 0.83974 0.37735 0.47251 1.00000
Pb19 Pb 0.33974 0.12265 0.52749 1.00000
Pb20 Pb 0.66026 0.62265 0.97251 1.00000
Pb21 Pb 0.37735 0.47251 0.83974 1.00000
Pb22 Pb 0.87735 0.02749 0.16026 1.00000
Pb23 Pb 0.62265 0.97251 0.66026 1.00000
Pb24 Pb 0.12265 0.52749 0.33974 1.00000
