NbAl2GaH8
Alexandria ALEXAlex-ID: agm007486474 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_305_spg12
AlH9 NbGa3 NbH2 AlH3
2024-02-07 16:01:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007486474).
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 agm007486474
data_agm007486474
_cell_length_a 4.65346
_cell_length_b 6.46161
_cell_length_c 4.91912
_cell_angle_alpha 112.39785
_cell_angle_beta 118.21453
_cell_angle_gamma 90.06031
_cell_volume 117.48699
_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 0.50818 0.49952 0.01633 1.00000
Al1 Al 0.80916 0.41786 0.61852 1.00000
Al2 Al 0.20632 0.58210 0.41263 1.00000
Ga1 Ga 0.91549 0.98912 0.83044 1.00000
H1 H 0.64522 0.66075 0.82200 1.00000
H2 H 0.84169 0.34386 0.21644 1.00000
H3 H 0.37405 0.34386 0.21633 1.00000
H4 H 0.56228 0.24602 0.67031 1.00000
H5 H 0.44376 0.75513 0.35251 1.00000
H6 H 0.10743 0.24605 0.67016 1.00000
H7 H 0.90915 0.75509 0.35258 1.00000
H8 H 0.17728 0.66064 0.82175 1.00000
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