Sc6FeNi2
Alexandria ALEXAlex-ID: agm005644749 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_680_spg12
Sc2Ni Sc3Ni ScFe2
2023-07-12 22:22:50.289125
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644749).
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 agm005644749
data_agm005644749
_cell_length_a 4.49305
_cell_length_b 6.13398
_cell_length_c 7.08062
_cell_angle_alpha 83.32352
_cell_angle_beta 71.50159
_cell_angle_gamma 68.51590
_cell_volume 172.20312
_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 0.96671 0.23504 0.83153 1.00000
Sc2 Sc 0.29823 0.23506 0.16848 1.00000
Sc3 Sc 0.70177 0.76494 0.83152 1.00000
Sc4 Sc 0.36665 0.76673 0.49998 1.00000
Sc5 Sc 0.63335 0.23327 0.50002 1.00000
Sc6 Sc 0.03329 0.76496 0.16847 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Ni1 Ni 0.33591 0.50010 0.82808 1.00000
Ni2 Ni 0.66409 0.49990 0.17192 1.00000
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