HfNi3H
Alexandria ALEXAlex-ID: agm005751979 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_2434_spg160
NiH HfNi3 HfNiH3
2023-07-04 04:32:27.070493
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751979).
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 agm005751979
data_agm005751979
_cell_length_a 5.50969
_cell_length_b 5.50970
_cell_length_c 5.50970
_cell_angle_alpha 122.62791
_cell_angle_beta 122.62936
_cell_angle_gamma 57.37031
_cell_volume 111.11256
_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
Hf1 Hf 0.48772 0.62193 0.91339 1.00000
Hf2 Hf 0.99108 0.12532 0.40998 1.00000
Ni1 Ni 0.98780 0.64407 0.41331 1.00000
Ni2 Ni 0.50982 0.12202 0.41329 1.00000
Ni3 Ni 0.98779 0.12200 0.89124 1.00000
Ni4 Ni 0.48394 0.61817 0.40710 1.00000
Ni5 Ni 0.48393 0.12822 0.91714 1.00000
Ni6 Ni 0.99401 0.61815 0.91715 1.00000
H1 H 0.70123 0.83546 0.69986 1.00000
H2 H 0.13998 0.27424 0.26106 1.00000
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