Sc2NbAlRu4
Alexandria ALEXAlex-ID: agm033779467 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_208_spg139
NbAl2Ru3 Sc3NbRu4 Sc5NbRu6
2024-12-30 20:55:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033779467).
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 agm033779467
data_agm033779467
_cell_length_a 7.64678
_cell_length_b 7.64678
_cell_length_c 7.64678
_cell_angle_alpha 34.03294
_cell_angle_beta 34.03294
_cell_angle_gamma 34.03294
_cell_volume 124.84868
_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
Sc1 Sc 0.24523 0.24523 0.24523 1.00000
Sc2 Sc 0.75477 0.75477 0.75477 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.62503 0.62503 0.62503 1.00000
Ru2 Ru 0.12290 0.12290 0.12290 1.00000
Ru3 Ru 0.87710 0.87710 0.87710 1.00000
Ru4 Ru 0.37497 0.37497 0.37497 1.00000
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