BaFeH5Pd
Alexandria ALEXAlex-ID: agm006809459 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_183_spg15
BaH4Pd Ba(H2Pd)2 BaFeH8 Fe
2024-03-15 18:56:57.880091
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006809459).
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 agm006809459
data_agm006809459
_cell_length_a 5.33164
_cell_length_b 5.33164
_cell_length_c 7.19840
_cell_angle_alpha 87.32652
_cell_angle_beta 87.32652
_cell_angle_gamma 107.66788
_cell_volume 194.36251
_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 0.64692 0.35308 0.25000 1.00000
Ba2 Ba 0.35308 0.64692 0.75000 1.00000
Fe1 Fe 0.23223 0.76777 0.25000 1.00000
Fe2 Fe 0.76777 0.23223 0.75000 1.00000
H1 H 0.02953 0.97047 0.25000 1.00000
H2 H 0.97047 0.02953 0.75000 1.00000
H3 H 0.29233 0.92035 0.44786 1.00000
H4 H 0.70767 0.07965 0.55214 1.00000
H5 H 0.07965 0.70767 0.05214 1.00000
H6 H 0.92035 0.29233 0.94786 1.00000
H7 H 0.49824 0.77539 0.12853 1.00000
H8 H 0.50176 0.22461 0.87147 1.00000
H9 H 0.22461 0.50176 0.37147 1.00000
H10 H 0.77539 0.49824 0.62853 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.00000 0.00000 0.50000 1.00000
Get direct link