MnS9
Alexandria ALEXAlex-ID: agm050245871 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB9_77_spg148
MnS15 MnS2
2024-09-13 13:06:14.898857
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050245871).
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 agm050245871
data_agm050245871
_cell_length_a 9.38242
_cell_length_b 9.38242
_cell_length_c 9.38242
_cell_angle_alpha 65.73786
_cell_angle_beta 65.73786
_cell_angle_gamma 65.73786
_cell_volume 656.71565
_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 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
S1 S 0.31944 0.84050 0.18824 1.00000
S2 S 0.84050 0.18824 0.31944 1.00000
S3 S 0.81176 0.68056 0.15950 1.00000
S4 S 0.18824 0.31944 0.84050 1.00000
S5 S 0.15950 0.81176 0.68056 1.00000
S6 S 0.68056 0.15950 0.81176 1.00000
S7 S 0.08664 0.84359 0.22686 1.00000
S8 S 0.15641 0.77314 0.91336 1.00000
S9 S 0.56816 0.40415 0.74201 1.00000
S10 S 0.77314 0.91336 0.15641 1.00000
S11 S 0.74201 0.56816 0.40415 1.00000
S12 S 0.59585 0.25799 0.43184 1.00000
S13 S 0.40415 0.74201 0.56816 1.00000
S14 S 0.25799 0.43184 0.59585 1.00000
S15 S 0.22686 0.08664 0.84359 1.00000
S16 S 0.43184 0.59585 0.25799 1.00000
S17 S 0.84359 0.22686 0.08664 1.00000
S18 S 0.91336 0.15641 0.77314 1.00000
Get direct link