Ba2Sb7Pd12
Alexandria ALEXAlex-ID: agm005669540 · Space group: P-3 (#147)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B7C12_16_spg147
BaSb3Pd5 Sb3Pd8 Sb8Pd11
2023-06-21 08:22:20.234268
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669540).
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 agm005669540
data_agm005669540
_cell_length_a 4.46355
_cell_length_b 10.68447
_cell_length_c 10.68449
_cell_angle_alpha 120.00006
_cell_angle_beta 90.00002
_cell_angle_gamma 90.00003
_cell_volume 441.28356
_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 0.23928 0.33333 0.66667 1.00000
Ba2 Ba 0.76072 0.66667 0.33333 1.00000
Sb1 Sb 0.50000 0.00000 0.00000 1.00000
Sb2 Sb 0.26791 0.89883 0.29533 1.00000
Sb3 Sb 0.26791 0.39649 0.10117 1.00000
Sb4 Sb 0.26791 0.70467 0.60351 1.00000
Sb5 Sb 0.73209 0.10117 0.70467 1.00000
Sb6 Sb 0.73209 0.60351 0.89883 1.00000
Sb7 Sb 0.73209 0.29533 0.39649 1.00000
Pd1 Pd 0.24084 0.62508 0.05779 1.00000
Pd2 Pd 0.24084 0.43272 0.37492 1.00000
Pd3 Pd 0.24084 0.94221 0.56728 1.00000
Pd4 Pd 0.75916 0.37492 0.94221 1.00000
Pd5 Pd 0.75916 0.56728 0.62508 1.00000
Pd6 Pd 0.75916 0.05779 0.43272 1.00000
Pd7 Pd 0.21261 0.12261 0.25206 1.00000
Pd8 Pd 0.21261 0.12945 0.87739 1.00000
Pd9 Pd 0.21261 0.74794 0.87055 1.00000
Pd10 Pd 0.78739 0.87739 0.74794 1.00000
Pd11 Pd 0.78739 0.87055 0.12261 1.00000
Pd12 Pd 0.78739 0.25206 0.12945 1.00000
