Nb2FeS
Alexandria ALEXAlex-ID: agm002883530 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7_spg122
Nb9(FeS3)2 Nb6Fe7 NbFe2
2016-12-30 14:53:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002883530).
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 agm002883530
data_agm002883530
_cell_length_a 5.43711
_cell_length_b 5.43711
_cell_length_c 6.79013
_cell_angle_alpha 66.39879
_cell_angle_beta 66.39879
_cell_angle_gamma 90.00000
_cell_volume 165.45518
_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
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.25000 0.75000 0.50000 1.00000
Nb1 Nb 0.64177 0.12500 0.25000 1.00000
Nb2 Nb 0.10823 0.62500 0.25000 1.00000
Nb3 Nb 0.37500 0.35823 0.75000 1.00000
Nb4 Nb 0.87500 0.89177 0.75000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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