NbH8IrRu2
Alexandria ALEXAlex-ID: agm007200326 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1485_spg2
NbH4Ru3 NbIr3 H2
2024-03-16 04:53:01.844691
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007200326).
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 agm007200326
data_agm007200326
_cell_length_a 4.82553
_cell_length_b 5.13939
_cell_length_c 4.53240
_cell_angle_alpha 87.14427
_cell_angle_beta 83.91321
_cell_angle_gamma 61.97012
_cell_volume 98.66063
_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 0.70618 0.98935 0.18226 1.00000
H1 H 0.72421 0.59383 0.38691 1.00000
H2 H 0.32816 0.38471 0.38627 1.00000
H3 H 0.72384 0.34512 0.01015 1.00000
H4 H 0.65047 0.72989 0.85705 1.00000
H5 H 0.95991 0.22784 0.54007 1.00000
H6 H 0.20024 0.75028 0.54018 1.00000
H7 H 0.39139 0.24829 0.85677 1.00000
H8 H 0.08056 0.63316 0.01055 1.00000
Ir1 Ir 0.37138 0.98919 0.66053 1.00000
Ru1 Ru 0.36620 0.67662 0.18622 1.00000
Ru2 Ru 0.05266 0.30195 0.18705 1.00000
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