LaNiH3
Alexandria ALEXAlex-ID: agm002215842 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_15_spg11
La2H5 LaNiH4 LaNi5
2023-03-25 22:17:51.252593
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002215842).
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 agm002215842
data_agm002215842
_cell_length_a 3.88409
_cell_length_b 4.83566
_cell_length_c 6.25192
_cell_angle_alpha 90.00000
_cell_angle_beta 108.12718
_cell_angle_gamma 90.00000
_cell_volume 111.59638
_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
Ni1 Ni 0.58233 0.25000 0.16214 1.00000
Ni2 Ni 0.41767 0.75000 0.83786 1.00000
H1 H 0.68007 0.01352 0.36019 1.00000
H2 H 0.31993 0.98648 0.63981 1.00000
H3 H 0.31993 0.51352 0.63981 1.00000
H4 H 0.68007 0.48648 0.36019 1.00000
H5 H 0.07262 0.25000 0.14744 1.00000
H6 H 0.92738 0.75000 0.85256 1.00000
La1 La 0.86635 0.25000 0.73252 1.00000
La2 La 0.13365 0.75000 0.26748 1.00000
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