KNpFeS3
Alexandria ALEXAlex-ID: agm005035552 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_529_spg11
K3(FeS)8 K2(NpS2)3 FeS
2022-07-07 08:29:48.541218
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035552).
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 agm005035552
data_agm005035552
_cell_length_a 3.88946
_cell_length_b 8.79284
_cell_length_c 9.05038
_cell_angle_alpha 108.30077
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 293.86245
_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
K1 K 0.25000 0.19404 0.23029 1.00000
K2 K 0.75000 0.80596 0.76971 1.00000
Np1 Np 0.25000 0.67490 0.16090 1.00000
Np2 Np 0.75000 0.32510 0.83910 1.00000
Fe1 Fe 0.25000 0.08133 0.58425 1.00000
Fe2 Fe 0.75000 0.91867 0.41575 1.00000
S1 S 0.75000 0.87872 0.15133 1.00000
S2 S 0.25000 0.12128 0.84867 1.00000
S3 S 0.25000 0.82316 0.47087 1.00000
S4 S 0.75000 0.17684 0.52913 1.00000
S5 S 0.75000 0.45463 0.15578 1.00000
S6 S 0.25000 0.54537 0.84422 1.00000
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