Sc6ZnFe2
Alexandria ALEXAlex-ID: agm005702837 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1783_spg71
Sc3Fe Sc10Zn3Fe ScFe2
2023-07-09 09:39:47.709739
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005702837).
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 agm005702837
data_agm005702837
_cell_length_a 7.71630
_cell_length_b 7.71630
_cell_length_c 7.71630
_cell_angle_alpha 105.54694
_cell_angle_beta 111.22725
_cell_angle_gamma 111.70972
_cell_volume 352.43588
_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 0.53904 0.72172 0.81732 1.00000
Sc2 Sc 0.46096 0.27828 0.18268 1.00000
Sc3 Sc 0.09560 0.27828 0.81732 1.00000
Sc4 Sc 0.90440 0.72172 0.18268 1.00000
Sc5 Sc 0.80069 0.75631 0.55700 1.00000
Sc6 Sc 0.19931 0.24369 0.44300 1.00000
Sc7 Sc 0.19931 0.75631 0.95561 1.00000
Sc8 Sc 0.80069 0.24369 0.04439 1.00000
Sc9 Sc 0.68825 0.36022 0.67197 1.00000
Sc10 Sc 0.31175 0.63978 0.32803 1.00000
Sc11 Sc 0.31175 0.98372 0.67197 1.00000
Sc12 Sc 0.68825 0.01628 0.32803 1.00000
Zn1 Zn 0.00000 0.50000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.50000 0.38398 0.88398 1.00000
Fe2 Fe 0.50000 0.61602 0.11602 1.00000
Fe3 Fe 0.67202 1.00000 0.67202 1.00000
Fe4 Fe 0.32798 0.00000 0.32798 1.00000
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