NbCr(H4Ru)2
Alexandria ALEXAlex-ID: agm007621885 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1116_spg2
NbH4Ru3 CrH2Ru H2 NbH2
2025-05-27 07:08:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007621885).
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 agm007621885
data_agm007621885
_cell_length_a 4.62936
_cell_length_b 5.01768
_cell_length_c 4.98020
_cell_angle_alpha 68.08960
_cell_angle_beta 62.34552
_cell_angle_gamma 62.56101
_cell_volume 89.05426
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.00000 0.50000 0.50000 1.00000
H1 H 0.51898 0.71253 0.77803 1.00000
H2 H 0.32050 0.20554 0.65780 1.00000
H3 H 0.48102 0.28747 0.22197 1.00000
H4 H 0.81551 0.20553 0.65788 1.00000
H5 H 0.18449 0.79447 0.34212 1.00000
H6 H 0.00959 0.28788 0.22160 1.00000
H7 H 0.99041 0.71212 0.77840 1.00000
H8 H 0.67950 0.79446 0.34220 1.00000
Ru1 Ru 0.36022 0.39236 0.88758 1.00000
Ru2 Ru 0.63978 0.60764 0.11242 1.00000
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