KSmMnS3
Alexandria ALEXAlex-ID: agm005035502 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_492_spg11
KSmS2 MnS
2022-07-10 00:14:11.935507
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035502).
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 agm005035502
data_agm005035502
_cell_length_a 4.13663
_cell_length_b 8.81923
_cell_length_c 9.54066
_cell_angle_alpha 105.54420
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 335.33022
_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 0.75000 0.80250 0.77785 1.00000
K2 K 0.25000 0.19750 0.22215 1.00000
Sm1 Sm 0.25000 0.66460 0.14477 1.00000
Sm2 Sm 0.75000 0.33540 0.85523 1.00000
Mn1 Mn 0.25000 0.08703 0.60807 1.00000
Mn2 Mn 0.75000 0.91297 0.39193 1.00000
S1 S 0.25000 0.80638 0.46616 1.00000
S2 S 0.75000 0.88522 0.14283 1.00000
S3 S 0.75000 0.45432 0.15418 1.00000
S4 S 0.75000 0.19362 0.53384 1.00000
S5 S 0.25000 0.54568 0.84582 1.00000
S6 S 0.25000 0.11478 0.85717 1.00000
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