FeNiH3
Alexandria ALEXAlex-ID: agm007619981 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_240_spg140
Ni3H4 NiH4 FeH
2024-06-24 12:07:09.766147
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007619981).
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 agm007619981
data_agm007619981
_cell_length_a 4.02813
_cell_length_b 4.41966
_cell_length_c 4.64030
_cell_angle_alpha 66.98439
_cell_angle_beta 63.91428
_cell_angle_gamma 71.43975
_cell_volume 67.21087
_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
Fe1 Fe 0.65387 0.17774 0.60044 1.00000
Fe2 Fe 0.36065 0.79567 0.52655 1.00000
Ni1 Ni 0.30796 0.41209 0.15017 1.00000
Ni2 Ni 0.95296 0.99515 0.05180 1.00000
H1 H 0.83658 0.60159 0.32041 1.00000
H2 H 0.08714 0.09340 0.28788 1.00000
H3 H 0.28119 0.43710 0.51188 1.00000
H4 H 0.40525 0.81702 0.87927 1.00000
H5 H 0.90616 0.83327 0.80137 1.00000
H6 H 0.71424 0.33800 0.86525 1.00000
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