KNb(H3Ru)2
Alexandria ALEXAlex-ID: agm007762074 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_559_spg15
NbH2 NbH4Ru3 K3H7Ru H2
2024-03-15 21:48:21.265965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007762074).
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 agm007762074
data_agm007762074
_cell_length_a 6.54008
_cell_length_b 6.54008
_cell_length_c 6.55813
_cell_angle_alpha 71.79078
_cell_angle_beta 71.79078
_cell_angle_gamma 93.47969
_cell_volume 249.19014
_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
K1 K 0.91944 0.08056 0.75000 1.00000
K2 K 0.08056 0.91944 0.25000 1.00000
Nb1 Nb 0.48540 0.51460 0.75000 1.00000
Nb2 Nb 0.51460 0.48540 0.25000 1.00000
H1 H 0.30399 0.95178 0.58325 1.00000
H2 H 0.04822 0.69601 0.91675 1.00000
H3 H 0.69601 0.04822 0.41675 1.00000
H4 H 0.95178 0.30399 0.08325 1.00000
H5 H 0.29827 0.24012 0.76589 1.00000
H6 H 0.75988 0.70173 0.73411 1.00000
H7 H 0.70173 0.75988 0.23411 1.00000
H8 H 0.24012 0.29827 0.26589 1.00000
H9 H 0.69884 0.34747 0.56084 1.00000
H10 H 0.65253 0.30116 0.93916 1.00000
H11 H 0.30116 0.65253 0.43916 1.00000
H12 H 0.34747 0.69884 0.06084 1.00000
Ru1 Ru 0.17533 0.49499 0.06688 1.00000
Ru2 Ru 0.50501 0.82467 0.43312 1.00000
Ru3 Ru 0.82467 0.50501 0.93312 1.00000
Ru4 Ru 0.49499 0.17533 0.56688 1.00000
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