SrUMnS6
Alexandria ALEXAlex-ID: agm005102428 · Space group: P4_2nm (#102)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_13_spg102
Sr(US4)3 Sr5(US4)3 MnS2
2022-08-10 03:00:31.815002
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005102428).
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 agm005102428
data_agm005102428
_cell_length_a 6.20299
_cell_length_b 6.20299
_cell_length_c 11.59337
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 446.07937
_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
Sr1 Sr 0.50000 0.50000 0.50696 1.00000
Sr2 Sr 0.00000 0.00000 0.00696 1.00000
U1 U 0.50000 0.50000 0.16718 1.00000
U2 U 0.00000 0.00000 0.66718 1.00000
Mn1 Mn 0.50000 0.50000 0.83576 1.00000
Mn2 Mn 0.00000 0.00000 0.33576 1.00000
S1 S 0.17248 0.82752 0.48716 1.00000
S2 S 0.82752 0.17248 0.48716 1.00000
S3 S 0.32752 0.32752 0.98716 1.00000
S4 S 0.67248 0.67248 0.98716 1.00000
S5 S 0.20877 0.79123 0.20276 1.00000
S6 S 0.79123 0.20877 0.20276 1.00000
S7 S 0.29123 0.29123 0.70276 1.00000
S8 S 0.70877 0.70877 0.70276 1.00000
S9 S 0.77682 0.22318 0.80513 1.00000
S10 S 0.22318 0.77682 0.80513 1.00000
S11 S 0.72318 0.72318 0.30513 1.00000
S12 S 0.27682 0.27682 0.30513 1.00000
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