Yb3Fe3S8
Alexandria ALEXAlex-ID: agm005247016 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_4_spg166
FeS FeS2 YbS
2023-05-06 21:27:04.673553
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247016).
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 agm005247016
data_agm005247016
_cell_length_a 7.50010
_cell_length_b 7.50010
_cell_length_c 7.50010
_cell_angle_alpha 59.84026
_cell_angle_beta 59.84026
_cell_angle_gamma 59.84026
_cell_volume 297.24123
_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
Yb1 Yb 0.50000 0.00000 0.50000 1.00000
Yb2 Yb 0.50000 0.50000 0.00000 1.00000
Yb3 Yb 0.00000 0.50000 0.50000 1.00000
Fe1 Fe 0.12599 0.12599 0.12599 1.00000
Fe2 Fe 0.87401 0.87401 0.87401 1.00000
Fe3 Fe 0.50000 0.50000 0.50000 1.00000
S1 S 0.24644 0.24644 0.24644 1.00000
S2 S 0.26608 0.74787 0.26608 1.00000
S3 S 0.26608 0.26608 0.74787 1.00000
S4 S 0.74787 0.26608 0.26608 1.00000
S5 S 0.75356 0.75356 0.75356 1.00000
S6 S 0.73392 0.25213 0.73392 1.00000
S7 S 0.73392 0.73392 0.25213 1.00000
S8 S 0.25213 0.73392 0.73392 1.00000
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