ZrNiH4
Alexandria ALEXAlex-ID: agm007357130 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2408_spg15
ZrNiH3 H2
2025-05-27 16:51:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357130).
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 agm007357130
data_agm007357130
_cell_length_a 6.29514
_cell_length_b 6.29514
_cell_length_c 6.29514
_cell_angle_alpha 144.63010
_cell_angle_beta 139.98551
_cell_angle_gamma 54.45699
_cell_volume 92.22211
_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 0.88514 0.13514 0.75000 1.00000
Zr2 Zr 0.11486 0.86486 0.25000 1.00000
Ni1 Ni 0.67485 0.42485 0.25000 1.00000
Ni2 Ni 0.32515 0.57515 0.75000 1.00000
H1 H 0.18085 0.68783 0.49302 1.00000
H2 H 0.69481 0.68783 0.00698 1.00000
H3 H 0.50000 0.24257 0.74257 1.00000
H4 H 0.50000 0.75743 0.25743 1.00000
H5 H 0.00000 0.24257 0.24257 1.00000
H6 H 0.30519 0.31217 0.99302 1.00000
H7 H 0.00000 0.75743 0.75743 1.00000
H8 H 0.81915 0.31217 0.50698 1.00000
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