Pa(MnS2)3
Alexandria ALEXAlex-ID: agm006018024 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_57_spg146
Mn2S3 Pa2S5 MnS
2023-09-22 09:50:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018024).
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
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# CIF generated by HEAS from Alexandria entry agm006018024
data_agm006018024
_cell_length_a 6.37763
_cell_length_b 6.37763
_cell_length_c 6.91750
_cell_angle_alpha 62.54974
_cell_angle_beta 62.54975
_cell_angle_gamma 60.00000
_cell_volume 206.27985
_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
Pa1 Pa 0.84563 0.84563 0.46312 1.00000
Mn1 Mn 0.34727 0.34727 0.95820 1.00000
Mn2 Mn 0.65557 0.65557 0.03329 1.00000
Mn3 Mn 0.15648 0.15648 0.53057 1.00000
S1 S 0.93589 0.54367 0.24542 1.00000
S2 S 0.27501 0.93589 0.24542 1.00000
S3 S 0.54367 0.27501 0.24542 1.00000
S4 S 0.05766 0.42498 0.75952 1.00000
S5 S 0.75783 0.05766 0.75952 1.00000
S6 S 0.42498 0.75783 0.75952 1.00000
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