NbH4Rh
Alexandria ALEXAlex-ID: agm006559201 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_4196_spg166
NbHRh3 NbH2 H2
2025-05-26 23:18:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006559201).
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 agm006559201
data_agm006559201
_cell_length_a 5.70724
_cell_length_b 5.70724
_cell_length_c 5.96628
_cell_angle_alpha 60.34029
_cell_angle_beta 119.65971
_cell_angle_gamma 120.16613
_cell_volume 137.94383
_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 0.55052 0.44948 0.87037 1.00000
Nb2 Nb 0.39099 0.60901 0.19468 1.00000
Nb3 Nb 0.94695 0.05305 0.98772 1.00000
H1 H 0.34980 0.65020 0.49776 1.00000
H2 H 0.76727 0.23273 0.99180 1.00000
H3 H 0.39908 0.02570 0.10731 1.00000
H4 H 0.81221 0.79218 0.32682 1.00000
H5 H 0.97430 0.60092 0.10731 1.00000
H6 H 0.20782 0.18779 0.32682 1.00000
H7 H 0.70069 0.29931 0.60001 1.00000
H8 H 0.22485 0.77515 0.81350 1.00000
H9 H 0.56887 0.76496 0.93436 1.00000
H10 H 0.13550 0.24548 0.69348 1.00000
H11 H 0.23504 0.43113 0.93436 1.00000
H12 H 0.75452 0.86450 0.69348 1.00000
Rh1 Rh 0.47523 0.03893 0.41912 1.00000
Rh2 Rh 0.96107 0.52477 0.41912 1.00000
Rh3 Rh 0.02841 0.97159 0.57804 1.00000
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