Sc5CrRu6
Alexandria ALEXAlex-ID: agm006135641 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_55_spg71
ScRu2 Cr ScRu
2023-09-05 16:57:56.352306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006135641).
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 agm006135641
data_agm006135641
_cell_length_a 4.47912
_cell_length_b 6.36847
_cell_length_c 7.73761
_cell_angle_alpha 65.69764
_cell_angle_beta 73.09208
_cell_angle_gamma 90.00084
_cell_volume 190.64027
_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 0.66793 0.16793 0.66415 1.00000
Sc2 Sc 0.33459 0.33446 0.33107 1.00000
Sc3 Sc 0.00000 0.50000 0.00000 1.00000
Sc4 Sc 0.66541 0.66554 0.66893 1.00000
Sc5 Sc 0.33207 0.83207 0.33585 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Ru1 Ru 0.84160 0.60169 0.31667 1.00000
Ru2 Ru 0.84158 0.08164 0.31668 1.00000
Ru3 Ru 0.50002 0.76828 1.00000 1.00000
Ru4 Ru 0.49998 0.23172 0.00000 1.00000
Ru5 Ru 0.15842 0.91836 0.68332 1.00000
Ru6 Ru 0.15840 0.39831 0.68333 1.00000
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