CsTi3(MnS4)2
Alexandria ALEXAlex-ID: agm011649385 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_103_spg8
Ti3MnS6 Cs2Mn3S4 Cs(MnS2)4 Cs(TiS2)4
2024-04-11 00:27:52.330209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011649385).
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 agm011649385
data_agm011649385
_cell_length_a 9.27673
_cell_length_b 9.27673
_cell_length_c 8.88275
_cell_angle_alpha 75.13271
_cell_angle_beta 75.13271
_cell_angle_gamma 21.80475
_cell_volume 274.07834
_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 0.99864 0.99864 0.00492 1.00000
Ti1 Ti 0.79759 0.79759 0.83200 1.00000
Ti2 Ti 0.20802 0.20802 0.15198 1.00000
Ti3 Ti 0.15750 0.15750 0.49998 1.00000
Mn1 Mn 0.83873 0.83873 0.49544 1.00000
Mn2 Mn 0.50087 0.50087 0.50294 1.00000
S1 S 0.58723 0.58723 0.66446 1.00000
S2 S 0.41244 0.41244 0.35094 1.00000
S3 S 0.25786 0.25786 0.66215 1.00000
S4 S 0.74106 0.74106 0.33337 1.00000
S5 S 0.66690 0.66690 0.00581 1.00000
S6 S 0.33412 0.33412 0.99235 1.00000
S7 S 0.92452 0.92452 0.66677 1.00000
S8 S 0.07451 0.07451 0.33689 1.00000
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