Ba3CdPd3
Alexandria ALEXAlex-ID: agm044753951 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_34_spg12
BaCdPd BaPd
2024-11-08 15:13:33.273443
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044753951).
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 agm044753951
data_agm044753951
_cell_length_a 6.65727
_cell_length_b 6.65727
_cell_length_c 15.97227
_cell_angle_alpha 69.98710
_cell_angle_beta 69.98710
_cell_angle_gamma 40.17808
_cell_volume 425.29662
_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 0.48286 0.48286 0.37744 1.00000
Ba2 Ba 0.51714 0.51714 0.62256 1.00000
Ba3 Ba 0.73571 0.73571 0.77046 1.00000
Ba4 Ba 0.26429 0.26429 0.22954 1.00000
Ba5 Ba 0.60095 0.60095 0.07571 1.00000
Ba6 Ba 0.39905 0.39905 0.92429 1.00000
Cd1 Cd 0.23932 0.23932 0.58677 1.00000
Cd2 Cd 0.76068 0.76068 0.41323 1.00000
Pd1 Pd 0.11949 0.11949 0.46032 1.00000
Pd2 Pd 0.88051 0.88051 0.53968 1.00000
Pd3 Pd 0.89506 0.89506 0.07771 1.00000
Pd4 Pd 0.10494 0.10494 0.92229 1.00000
Pd5 Pd 0.04669 0.04669 0.76433 1.00000
Pd6 Pd 0.95331 0.95331 0.23567 1.00000
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