Sm5Fe3As8
Alexandria ALEXAlex-ID: agm009336083 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C8_3_spg166
FeAs SmAs
2024-07-09 09:39:18.076147
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009336083).
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
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# CIF generated by HEAS from Alexandria entry agm009336083
data_agm009336083
_cell_length_a 7.66607
_cell_length_b 7.66607
_cell_length_c 7.66529
_cell_angle_alpha 62.92385
_cell_angle_beta 62.92385
_cell_angle_gamma 62.92353
_cell_volume 339.22437
_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
Sm1 Sm 0.00000 0.50000 0.00000 1.00000
Sm2 Sm 0.50000 0.00000 0.00000 1.00000
Sm3 Sm 0.00000 0.00000 0.50000 1.00000
Sm4 Sm 0.50000 0.50000 0.50000 1.00000
Sm5 Sm 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.00000 0.50000 0.50000 1.00000
Fe3 Fe 0.50000 0.00000 0.50000 1.00000
As1 As 0.74868 0.20609 0.24868 1.00000
As2 As 0.20609 0.74868 0.24868 1.00000
As3 As 0.74868 0.74868 0.70607 1.00000
As4 As 0.22560 0.22560 0.72560 1.00000
As5 As 0.25132 0.79391 0.75132 1.00000
As6 As 0.79391 0.25132 0.75132 1.00000
As7 As 0.25132 0.25132 0.29393 1.00000
As8 As 0.77440 0.77440 0.27440 1.00000
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