Ti(MnS3)2
Alexandria ALEXAlex-ID: agm005755530 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1810_spg12
TiS2 MnS2
2023-07-09 17:29:48.300977
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755530).
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 agm005755530
data_agm005755530
_cell_length_a 3.34622
_cell_length_b 7.60702
_cell_length_c 8.22335
_cell_angle_alpha 112.84977
_cell_angle_beta 101.73928
_cell_angle_gamma 90.00000
_cell_volume 188.13693
_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
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Mn1 Mn 0.83454 0.66959 0.66908 1.00000
Mn2 Mn 0.16546 0.33041 0.33092 1.00000
S1 S 0.33651 0.88751 0.67302 1.00000
S2 S 0.00827 0.23666 0.01655 1.00000
S3 S 0.67708 0.55308 0.35416 1.00000
S4 S 0.99173 0.76334 0.98345 1.00000
S5 S 0.66349 0.11249 0.32698 1.00000
S6 S 0.32292 0.44692 0.64584 1.00000
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