ZrFe(H4Pd)2
Alexandria ALEXAlex-ID: agm007306486 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_0_spg164
ZrFeH6 HPd
2024-08-14 08:23:34.571337
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007306486).
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 agm007306486
data_agm007306486
_cell_length_a 4.15930
_cell_length_b 4.44309
_cell_length_c 5.59088
_cell_angle_alpha 93.50017
_cell_angle_beta 87.27116
_cell_angle_gamma 114.95177
_cell_volume 93.47473
_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
Zr1 Zr 0.00000 0.00000 0.50000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.08421 0.76125 0.79534 1.00000
H2 H 0.20145 0.33061 0.84021 1.00000
H3 H 0.67596 0.95357 0.82800 1.00000
H4 H 0.91579 0.23875 0.20466 1.00000
H5 H 0.79855 0.66939 0.15979 1.00000
H6 H 0.32404 0.04643 0.17200 1.00000
H7 H 0.37255 0.72159 0.49272 1.00000
H8 H 0.62745 0.27841 0.50728 1.00000
Pd1 Pd 0.33712 0.62295 0.19981 1.00000
Pd2 Pd 0.66288 0.37705 0.80019 1.00000
Get direct link