ReNi2H7
Alexandria ALEXAlex-ID: agm006200728 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
Re3Ni NiH4 H2
2023-11-24 08:50:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200728).
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 agm006200728
data_agm006200728
_cell_length_a 3.86653
_cell_length_b 3.86615
_cell_length_c 6.02280
_cell_angle_alpha 108.76176
_cell_angle_beta 71.23728
_cell_angle_gamma 119.95815
_cell_volume 72.42152
_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
H1 H 0.06009 0.77633 0.24399 1.00000
H2 H 0.88592 0.93506 0.74995 1.00000
H3 H 0.39403 0.44267 0.74976 1.00000
H4 H 0.05986 0.26827 0.24337 1.00000
H5 H 0.47296 0.85575 0.49687 1.00000
H6 H 0.55241 0.26848 0.24359 1.00000
H7 H 0.88645 0.44276 0.75006 1.00000
Re1 Re 0.97351 0.35601 0.99679 1.00000
Ni1 Ni 0.38055 0.94913 0.77707 1.00000
Ni2 Ni 0.56661 0.76293 0.21672 1.00000
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