Cs3MnS3
Alexandria ALEXAlex-ID: agm048823326 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_2775_spg2
Cs3MnS3
2024-10-30 17:16:53.319927
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048823326).
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 agm048823326
data_agm048823326
_cell_length_a 4.97623
_cell_length_b 13.21344
_cell_length_c 13.34292
_cell_angle_alpha 118.97493
_cell_angle_beta 89.88035
_cell_angle_gamma 100.71541
_cell_volume 750.18037
_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
Cs1 Cs 0.95446 0.41127 0.58781 1.00000
Cs2 Cs 0.04554 0.58873 0.41219 1.00000
Cs3 Cs 0.73601 0.96406 0.33909 1.00000
Cs4 Cs 0.26399 0.03594 0.66091 1.00000
Cs5 Cs 0.84080 0.17357 0.10757 1.00000
Cs6 Cs 0.15920 0.82643 0.89243 1.00000
Mn1 Mn 0.64687 0.79863 0.65944 1.00000
Mn2 Mn 0.35313 0.20137 0.34056 1.00000
S1 S 0.43107 0.35548 0.31453 1.00000
S2 S 0.56893 0.64452 0.68547 1.00000
S3 S 0.65786 0.81778 0.50449 1.00000
S4 S 0.34214 0.18222 0.49551 1.00000
S5 S 0.73244 0.97436 0.81356 1.00000
S6 S 0.26756 0.02564 0.18644 1.00000
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