NbCuH5
Alexandria ALEXAlex-ID: agm007357174 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_827_spg15
CuH4 NbH2 Cu
2024-10-15 10:22:48.106094
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357174).
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 agm007357174
data_agm007357174
_cell_length_a 6.24809
_cell_length_b 6.24809
_cell_length_c 6.47595
_cell_angle_alpha 67.67177
_cell_angle_beta 67.67177
_cell_angle_gamma 26.58572
_cell_volume 104.16556
_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 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.75456 0.75456 0.16791 1.00000
Cu2 Cu 0.24544 0.24544 0.83209 1.00000
H1 H 0.94099 0.94099 0.84634 1.00000
H2 H 0.88825 0.88825 0.19805 1.00000
H3 H 0.45069 0.45069 0.33249 1.00000
H4 H 0.32056 0.32056 0.02918 1.00000
H5 H 0.63012 0.63012 0.39002 1.00000
H6 H 0.36988 0.36988 0.60998 1.00000
H7 H 0.67944 0.67944 0.97082 1.00000
H8 H 0.54931 0.54931 0.66751 1.00000
H9 H 0.11175 0.11175 0.80195 1.00000
H10 H 0.05901 0.05901 0.15366 1.00000
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