KMnCrS3
Alexandria ALEXAlex-ID: agm005026328 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_429_spg11
K2MnCrS4 K(MnS)3 KCr3S5
2022-07-10 00:17:12.007902
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005026328).
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 agm005026328
data_agm005026328
_cell_length_a 3.72688
_cell_length_b 8.23620
_cell_length_c 9.20918
_cell_angle_alpha 111.33512
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.30626
_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 0.21881 0.23796 1.00000
K2 K 0.75000 0.78119 0.76204 1.00000
Mn1 Mn 0.25000 0.08407 0.60724 1.00000
Mn2 Mn 0.75000 0.91593 0.39276 1.00000
Cr1 Cr 0.25000 0.66512 0.13673 1.00000
Cr2 Cr 0.75000 0.33488 0.86327 1.00000
S1 S 0.75000 0.86492 0.13234 1.00000
S2 S 0.25000 0.13508 0.86766 1.00000
S3 S 0.25000 0.78488 0.44737 1.00000
S4 S 0.75000 0.21512 0.55263 1.00000
S5 S 0.75000 0.47476 0.13807 1.00000
S6 S 0.25000 0.52524 0.86193 1.00000
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