NbAl(H4Ru)2
Alexandria ALEXAlex-ID: agm007165754 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_793_spg12
NbAlRu2 H2
2024-01-28 11:40:10.104220
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007165754).
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 agm007165754
data_agm007165754
_cell_length_a 3.96303
_cell_length_b 5.70628
_cell_length_c 4.94443
_cell_angle_alpha 92.39055
_cell_angle_beta 112.07144
_cell_angle_gamma 107.91792
_cell_volume 97.01228
_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 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.14416 0.65293 0.62984 1.00000
H2 H 0.74605 0.60992 0.94586 1.00000
H3 H 0.85584 0.34707 0.37016 1.00000
H4 H 0.70483 0.22138 0.68357 1.00000
H5 H 0.29517 0.77862 0.31643 1.00000
H6 H 0.20724 0.17971 0.65923 1.00000
H7 H 0.79276 0.82029 0.34077 1.00000
H8 H 0.25395 0.39008 0.05414 1.00000
Ru1 Ru 0.39744 0.72539 0.02261 1.00000
Ru2 Ru 0.60256 0.27461 0.97739 1.00000
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