Ba6AsPd2
Alexandria ALEXAlex-ID: agm005641108 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1063_spg12
Ba2Pd Ba20As13 Ba3Pd
2023-07-06 11:22:00.513045
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641108).
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 agm005641108
data_agm005641108
_cell_length_a 4.67662
_cell_length_b 9.15652
_cell_length_c 11.20211
_cell_angle_alpha 104.51460
_cell_angle_beta 90.00005
_cell_angle_gamma 104.79559
_cell_volume 447.93361
_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 0.29746 0.59493 0.87034 1.00000
Ba2 Ba 0.70253 0.40509 0.12966 1.00000
Ba3 Ba 0.96073 0.92150 0.19867 1.00000
Ba4 Ba 0.63114 0.26228 0.54120 1.00000
Ba5 Ba 0.03925 0.07852 0.80133 1.00000
Ba6 Ba 0.36886 0.73772 0.45880 1.00000
As1 As 1.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.66871 0.33744 0.83622 1.00000
Pd2 Pd 0.33127 0.66258 0.16377 1.00000
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