Mn3Cu3S8
Alexandria ALEXAlex-ID: agm005696806 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C8_4_spg166
MnCu3S4 Mn2CuS4 CuS2
2023-06-29 11:15:44.848942
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696806).
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 agm005696806
data_agm005696806
_cell_length_a 6.96799
_cell_length_b 6.96799
_cell_length_c 6.96799
_cell_angle_alpha 58.68193
_cell_angle_beta 58.68193
_cell_angle_gamma 58.68193
_cell_volume 232.01974
_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
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.37635 0.37635 0.37635 1.00000
Cu2 Cu 0.62365 0.62365 0.62365 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
S1 S 0.75793 0.75793 0.75793 1.00000
S2 S 0.22100 0.75585 0.75585 1.00000
S3 S 0.75585 0.22100 0.75585 1.00000
S4 S 0.75585 0.75585 0.22100 1.00000
S5 S 0.24207 0.24207 0.24207 1.00000
S6 S 0.77900 0.24415 0.24415 1.00000
S7 S 0.24415 0.77900 0.24415 1.00000
S8 S 0.24415 0.24415 0.77900 1.00000
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