Pa(NiH)3
Alexandria ALEXAlex-ID: agm005962357 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_43_spg225
PaNi5 Pa(NiH3)2 Pa2Ni7
2023-07-09 23:34:40.429482
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962357).
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 agm005962357
data_agm005962357
_cell_length_a 5.97418
_cell_length_b 5.97462
_cell_length_c 5.97418
_cell_angle_alpha 60.00220
_cell_angle_beta 59.99978
_cell_angle_gamma 60.00222
_cell_volume 150.78742
_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
Pa1 Pa 0.25001 0.24998 0.25001 1.00000
Pa2 Pa 0.74999 0.75002 0.74999 1.00000
Ni1 Ni 0.19734 0.80268 0.80264 1.00000
Ni2 Ni 0.19734 0.80268 0.19734 1.00000
Ni3 Ni 0.19736 0.19732 0.80266 1.00000
Ni4 Ni 0.80266 0.19732 0.80266 1.00000
Ni5 Ni 0.80266 0.19732 0.19736 1.00000
Ni6 Ni 0.80264 0.80268 0.19734 1.00000
H1 H 0.36901 0.63099 0.36901 1.00000
H2 H 0.36901 0.63099 0.63099 1.00000
H3 H 0.36901 0.36901 0.63099 1.00000
H4 H 0.63099 0.36901 0.63099 1.00000
H5 H 0.63099 0.36901 0.36901 1.00000
H6 H 0.63099 0.63099 0.36901 1.00000
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