KU(MnS2)4
Alexandria ALEXAlex-ID: agm004920101 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8_5_spg160
U12Mn4S31 K(MnS2)4 KUMnS3 MnS
2022-07-02 16:32:14.968113
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004920101).
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 agm004920101
data_agm004920101
_cell_length_a 7.56467
_cell_length_b 7.56467
_cell_length_c 7.73510
_cell_angle_alpha 60.72619
_cell_angle_beta 60.72619
_cell_angle_gamma 60.00000
_cell_volume 316.38193
_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 0.36378 0.36378 0.90867 1.00000
U1 U 0.00054 0.00054 0.99837 1.00000
Mn1 Mn 0.63266 0.63266 0.10202 1.00000
Mn2 Mn 0.00108 0.49327 0.50458 1.00000
Mn3 Mn 0.49327 0.00108 0.50458 1.00000
Mn4 Mn 0.00108 0.00108 0.50458 1.00000
S1 S 0.23738 0.80687 0.71838 1.00000
S2 S 0.80687 0.23738 0.71838 1.00000
S3 S 0.23738 0.23738 0.71838 1.00000
S4 S 0.22182 0.22182 0.33454 1.00000
S5 S 0.75225 0.23562 0.25987 1.00000
S6 S 0.23562 0.75225 0.25987 1.00000
S7 S 0.75225 0.75225 0.25987 1.00000
S8 S 0.76404 0.76404 0.70789 1.00000
Get direct link