MnS2
Alexandria ALEXAlex-ID: agm002181815 · Space group: Pbcn (#60)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_102_spg60
MnS2
2018-06-18 04:29:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002181815).
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 agm002181815
data_agm002181815
_cell_length_a 4.69703
_cell_length_b 5.76760
_cell_length_c 6.41939
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99999
_cell_volume 173.90513
_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
S1 S 0.71792 0.56633 0.10598 1.00000
S2 S 0.28208 0.93367 0.10598 1.00000
S3 S 0.21792 0.43367 0.39402 1.00000
S4 S 0.21792 0.93367 0.60598 1.00000
S5 S 0.28208 0.43367 0.89402 1.00000
S6 S 0.71792 0.06633 0.89402 1.00000
S7 S 0.78208 0.56633 0.60598 1.00000
S8 S 0.78208 0.06633 0.39402 1.00000
Mn1 Mn 0.00000 0.25000 0.12726 1.00000
Mn2 Mn 0.00000 0.75000 0.87274 1.00000
Mn3 Mn 0.50000 0.75000 0.37275 1.00000
Mn4 Mn 0.50000 0.25000 0.62725 1.00000
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