ZrH8PdPt2
Alexandria ALEXAlex-ID: agm007407046 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_26_spg147
H4Pd Zr4H15 ZrPt3 H2
2024-02-08 05:47:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007407046).
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
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# CIF generated by HEAS from Alexandria entry agm007407046
data_agm007407046
_cell_length_a 4.58471
_cell_length_b 3.99746
_cell_length_c 6.49366
_cell_angle_alpha 89.93469
_cell_angle_beta 85.42320
_cell_angle_gamma 115.57320
_cell_volume 106.92562
_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
H1 H 0.57641 0.28536 0.50343 1.00000
H2 H 0.08898 0.54855 0.30532 1.00000
H3 H 0.42359 0.71464 0.49657 1.00000
H4 H 0.31001 0.15713 0.18317 1.00000
H5 H 0.68999 0.84287 0.81683 1.00000
H6 H 0.70535 0.85346 0.22448 1.00000
H7 H 0.29465 0.14654 0.77552 1.00000
H8 H 0.91102 0.45145 0.69468 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.69832 0.35155 0.25971 1.00000
Pt2 Pt 0.30168 0.64845 0.74029 1.00000
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