Zr2V(H4Pd)3
Alexandria ALEXAlex-ID: agm006649907 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_495_spg1
VH2 ZrH3Pd H4Pd
2025-05-26 17:57:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006649907).
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 agm006649907
data_agm006649907
_cell_length_a 5.72922
_cell_length_b 5.69619
_cell_length_c 5.80336
_cell_angle_alpha 89.05261
_cell_angle_beta 117.09456
_cell_angle_gamma 120.04406
_cell_volume 140.34857
_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 0.30261 0.70396 0.91351 1.00000
Zr2 Zr 0.79353 0.44803 0.21129 1.00000
V1 V 0.06973 0.04541 0.06470 1.00000
H1 H 0.10674 0.90699 0.36004 1.00000
H2 H 0.40411 0.43681 0.15689 1.00000
H3 H 0.68262 0.69976 0.99160 1.00000
H4 H 0.45967 0.07563 0.25827 1.00000
H5 H 0.03912 0.71136 0.04638 1.00000
H6 H 0.06638 0.25205 0.30974 1.00000
H7 H 0.02424 0.25489 0.80825 1.00000
H8 H 0.83478 0.84421 0.71922 1.00000
H9 H 0.29735 0.08252 0.90721 1.00000
H10 H 0.24480 0.66838 0.54580 1.00000
H11 H 0.69892 0.07961 0.96209 1.00000
H12 H 0.84773 0.50266 0.58439 1.00000
Pd1 Pd 0.04861 0.06540 0.56357 1.00000
Pd2 Pd 0.62115 0.15242 0.63023 1.00000
Pd3 Pd 0.45791 0.56989 0.46682 1.00000
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