Sc6NiIr3Ru2
Alexandria ALEXAlex-ID: agm034981619 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_208_spg12
Sc2NiRu Sc2NiIr Sc3Ir2Ru
2025-01-01 05:30:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034981619).
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 agm034981619
data_agm034981619
_cell_length_a 7.86524
_cell_length_b 7.86524
_cell_length_c 7.86524
_cell_angle_alpha 146.36811
_cell_angle_beta 131.68062
_cell_angle_gamma 60.15926
_cell_volume 199.40914
_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 0.58207 0.33281 0.24926 1.00000
Sc2 Sc 0.91645 0.66719 0.24926 1.00000
Sc3 Sc 0.41793 0.66719 0.75074 1.00000
Sc4 Sc 0.25156 0.00000 0.25156 1.00000
Sc5 Sc 0.74844 0.00000 0.74844 1.00000
Sc6 Sc 0.08355 0.33281 0.75074 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ir1 Ir 0.50000 0.50000 0.00000 1.00000
Ir2 Ir 0.83409 0.83409 0.00000 1.00000
Ir3 Ir 0.16591 0.16591 0.00000 1.00000
Ru1 Ru 0.33397 0.83397 0.50000 1.00000
Ru2 Ru 0.66603 0.16603 0.50000 1.00000
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