MgNiH6Ru
Alexandria ALEXAlex-ID: agm007015682 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_3_spg74
Ni3H4 NiH4 Mg2H6Ru Ru
2024-03-15 21:58:42.782811
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007015682).
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 agm007015682
data_agm007015682
_cell_length_a 5.99562
_cell_length_b 5.99562
_cell_length_c 5.99562
_cell_angle_alpha 119.32655
_cell_angle_beta 129.58953
_cell_angle_gamma 82.69971
_cell_volume 139.20412
_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
Mg1 Mg 0.45007 0.20007 0.25000 1.00000
Mg2 Mg 0.54993 0.79993 0.75000 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
H1 H 0.89811 0.14811 0.75000 1.00000
H2 H 0.33720 0.58720 0.75000 1.00000
H3 H 0.37371 0.15877 0.76109 1.00000
H4 H 0.89767 0.61262 0.73891 1.00000
H5 H 0.89767 0.15877 0.28506 1.00000
H6 H 0.37371 0.61262 0.21494 1.00000
H7 H 0.10189 0.85189 0.25000 1.00000
H8 H 0.66280 0.41280 0.25000 1.00000
H9 H 0.62629 0.84123 0.23891 1.00000
H10 H 0.10233 0.38738 0.26109 1.00000
H11 H 0.10233 0.84123 0.71494 1.00000
H12 H 0.62629 0.38738 0.78506 1.00000
Ru1 Ru 0.00000 0.50000 0.00000 1.00000
Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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