PaZnH6Pd
Alexandria ALEXAlex-ID: agm007026257 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_209_spg74
PaH4 ZnPd H2
2024-08-07 22:44:05.193589
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007026257).
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 agm007026257
data_agm007026257
_cell_length_a 6.08085
_cell_length_b 6.08085
_cell_length_c 6.08085
_cell_angle_alpha 112.21998
_cell_angle_beta 120.76111
_cell_angle_gamma 96.33702
_cell_volume 165.31017
_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
Pa1 Pa 0.86383 0.11383 0.75000 1.00000
Pa2 Pa 0.13617 0.88617 0.25000 1.00000
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.50000 0.50000 0.00000 1.00000
H1 H 0.57271 0.32271 0.25000 1.00000
H2 H 0.86372 0.61372 0.25000 1.00000
H3 H 0.48400 0.75999 0.42092 1.00000
H4 H 0.83907 0.06309 0.07908 1.00000
H5 H 0.83907 0.75999 0.77599 1.00000
H6 H 0.48400 0.06309 0.72401 1.00000
H7 H 0.42729 0.67729 0.75000 1.00000
H8 H 0.13628 0.38628 0.75000 1.00000
H9 H 0.51600 0.24001 0.57908 1.00000
H10 H 0.16093 0.93691 0.92092 1.00000
H11 H 0.16093 0.24001 0.22401 1.00000
H12 H 0.51600 0.93691 0.27599 1.00000
Pd1 Pd 0.50000 0.00000 0.00000 1.00000
Pd2 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link