Pm(MnS2)2
Alexandria ALEXAlex-ID: agm003459028 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_1279_spg141
Mn2S3 MnS Pm2S3
2022-02-20 00:51:46.657748
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459028).
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 agm003459028
data_agm003459028
_cell_length_a 7.67329
_cell_length_b 7.66746
_cell_length_c 6.98478
_cell_angle_alpha 106.27559
_cell_angle_beta 106.31313
_cell_angle_gamma 119.28141
_cell_volume 298.13800
_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
Pm1 Pm 0.27425 0.77406 0.49963 1.00000
Pm2 Pm 0.02456 0.02443 0.00034 1.00000
Mn1 Mn 0.60319 0.41522 0.77826 1.00000
Mn2 Mn 0.63729 0.82516 0.22186 1.00000
Mn3 Mn 0.66536 0.35326 0.27813 1.00000
Mn4 Mn 0.07496 0.38703 0.72174 1.00000
S1 S 0.91104 0.22812 0.30296 1.00000
S2 S 0.26340 0.50868 0.12219 1.00000
S3 S 0.92472 0.60805 0.69783 1.00000
S4 S 0.75891 0.01348 0.62275 1.00000
S5 S 0.39115 0.13646 0.37780 1.00000
S6 S 0.38611 0.14066 0.87722 1.00000
S7 S 0.47700 0.66030 0.80221 1.00000
S8 S 0.85805 0.67509 0.19707 1.00000
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