Mn(TeS3)2
Alexandria ALEXAlex-ID: agm005689925 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1739_spg12
TeS2 MnS2
2023-07-09 16:46:46.791155
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689925).
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 agm005689925
data_agm005689925
_cell_length_a 3.64594
_cell_length_b 6.89917
_cell_length_c 11.34496
_cell_angle_alpha 119.15260
_cell_angle_beta 90.00000
_cell_angle_gamma 105.32124
_cell_volume 237.54084
_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
Mn1 Mn 0.00000 0.00000 0.50000 1.00000
Te1 Te 0.65545 0.31091 0.81960 1.00000
Te2 Te 0.34455 0.68909 0.18040 1.00000
S1 S 0.98500 0.97001 0.69398 1.00000
S2 S 0.68352 0.36704 0.09855 1.00000
S3 S 0.31648 0.63296 0.90145 1.00000
S4 S 0.63740 0.27480 0.58687 1.00000
S5 S 0.36260 0.72520 0.41313 1.00000
S6 S 0.01500 0.02999 0.30602 1.00000
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