U2FeS5
Alexandria ALEXAlex-ID: agm005278726 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_167_spg15
FeS US2
2023-05-07 10:55:52.066273
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005278726).
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 agm005278726
data_agm005278726
_cell_length_a 7.86292
_cell_length_b 7.86292
_cell_length_c 6.95165
_cell_angle_alpha 83.06633
_cell_angle_beta 83.06633
_cell_angle_gamma 44.89814
_cell_volume 300.76696
_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
U1 U 0.31384 0.90502 0.41450 1.00000
U2 U 0.09498 0.68616 0.08550 1.00000
U3 U 0.90502 0.31384 0.91450 1.00000
U4 U 0.68616 0.09498 0.58550 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
S1 S 0.30783 0.13477 0.69115 1.00000
S2 S 0.86523 0.69217 0.80885 1.00000
S3 S 0.69217 0.86523 0.30885 1.00000
S4 S 0.13477 0.30783 0.19115 1.00000
S5 S 0.52415 0.29076 0.92480 1.00000
S6 S 0.70924 0.47585 0.57520 1.00000
S7 S 0.90304 0.09696 0.25000 1.00000
S8 S 0.09696 0.90304 0.75000 1.00000
S9 S 0.29076 0.52415 0.42480 1.00000
S10 S 0.47585 0.70924 0.07520 1.00000
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