NaNb2H6Rh
Alexandria ALEXAlex-ID: agm007309167 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_391_spg1
Na3H6Rh Na3H9Rh2 NbH2 NbRh3
2024-10-22 09:02:40.090803
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007309167).
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 agm007309167
data_agm007309167
_cell_length_a 4.81803
_cell_length_b 4.81025
_cell_length_c 6.92545
_cell_angle_alpha 90.36639
_cell_angle_beta 110.26311
_cell_angle_gamma 119.92818
_cell_volume 127.28354
_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
Na1 Na 0.67102 0.84535 0.67139 1.00000
Nb1 Nb 0.33640 0.68394 0.16679 1.00000
Nb2 Nb 0.01176 0.02026 0.18097 1.00000
H1 H 0.46925 0.06510 0.38227 1.00000
H2 H 0.16971 0.43618 0.38034 1.00000
H3 H 0.79931 0.76772 0.38157 1.00000
H4 H 0.99164 0.75256 0.96229 1.00000
H5 H 0.05672 0.26465 0.96255 1.00000
H6 H 0.54674 0.81893 0.96236 1.00000
Rh1 Rh 0.74536 0.38860 0.28198 1.00000
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