Ba(PPd)2
Alexandria ALEXAlex-ID: agm073389194 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_5695_spg1
Ba(PPd)2
2024-12-29 20:57:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073389194).
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 agm073389194
data_agm073389194
_cell_length_a 4.36141
_cell_length_b 4.36135
_cell_length_c 17.45120
_cell_angle_alpha 96.45588
_cell_angle_beta 96.50773
_cell_angle_gamma 96.91667
_cell_volume 324.72468
_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 0.85572 0.32294 0.99988 1.00000
Ba2 Ba 0.20156 0.66515 0.66664 1.00000
Ba3 Ba 0.54265 0.01206 0.33350 1.00000
P1 P 0.61267 0.07918 0.56034 1.00000
P2 P 0.37729 0.84793 0.10661 1.00000
P3 P 0.27265 0.73538 0.89345 1.00000
P4 P 0.12949 0.59589 0.43982 1.00000
P5 P 0.01899 0.48884 0.22682 1.00000
P6 P 0.78892 0.25274 0.77294 1.00000
Pd1 Pd 0.65655 0.55252 0.50017 1.00000
Pd2 Pd 0.48346 0.38317 0.16669 1.00000
Pd3 Pd 0.31580 0.20854 0.83309 1.00000
Pd4 Pd 0.91279 0.95350 0.16677 1.00000
Pd5 Pd 0.08574 0.12267 0.50007 1.00000
Pd6 Pd 0.74573 0.77949 0.83323 1.00000
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