BaCo2H8Pd3
Alexandria ALEXAlex-ID: agm006687366 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_199_spg160
Ba(H2Pd)2 H4Pd CoH HPd
2024-02-24 22:31:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006687366).
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 agm006687366
data_agm006687366
_cell_length_a 7.78139
_cell_length_b 7.78139
_cell_length_c 7.78139
_cell_angle_alpha 40.12371
_cell_angle_beta 40.12371
_cell_angle_gamma 40.12371
_cell_volume 176.35077
_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 0.21811 0.21811 0.21811 1.00000
Co1 Co 0.81578 0.81578 0.81578 1.00000
Co2 Co 0.47881 0.47881 0.47881 1.00000
H1 H 0.66100 0.66100 0.66100 1.00000
H2 H 0.33759 0.33759 0.33759 1.00000
H3 H 0.67906 0.19965 0.67906 1.00000
H4 H 0.67906 0.67906 0.19965 1.00000
H5 H 0.19965 0.67906 0.67906 1.00000
H6 H 0.72189 0.29020 0.29020 1.00000
H7 H 0.29020 0.29020 0.72189 1.00000
H8 H 0.29020 0.72189 0.29020 1.00000
Pd1 Pd 0.03802 0.54903 0.54903 1.00000
Pd2 Pd 0.54903 0.54903 0.03802 1.00000
Pd3 Pd 0.54903 0.03802 0.54903 1.00000
Get direct link