Nb3IrRu2
Alexandria ALEXAlex-ID: agm005708258 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_906_spg65
Nb3IrRu2
2023-08-29 17:36:17.070231
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708258).
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 agm005708258
data_agm005708258
_cell_length_a 4.20441
_cell_length_b 6.65810
_cell_length_c 7.29983
_cell_angle_alpha 90.00342
_cell_angle_beta 90.01086
_cell_angle_gamma 71.59475
_cell_volume 193.89432
_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 0.83303 0.33375 0.74315 1.00000
Nb2 Nb 0.49985 0.00000 0.25353 1.00000
Nb3 Nb 0.16697 0.66625 0.25685 1.00000
Nb4 Nb 0.83321 0.33375 0.25685 1.00000
Nb5 Nb 0.16679 0.66625 0.74315 1.00000
Nb6 Nb 0.50015 1.00000 0.74647 1.00000
Ir1 Ir 0.33160 0.33679 1.00000 1.00000
Ir2 Ir 0.66840 0.66321 0.00000 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.00000 0.00000 0.50000 1.00000
Ru3 Ru 0.33370 0.33260 0.50000 1.00000
Ru4 Ru 0.66630 0.66740 0.50000 1.00000
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