Cs2MnTlS4
Alexandria ALEXAlex-ID: agm004766751 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_489_spg70
CsTlS2 Cs3MnS4 Cs(MnS2)4 Tl2S
2023-01-30 21:39:47.157610
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004766751).
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 agm004766751
data_agm004766751
_cell_length_a 7.13400
_cell_length_b 7.50817
_cell_length_c 12.70442
_cell_angle_alpha 82.33458
_cell_angle_beta 73.69393
_cell_angle_gamma 61.63528
_cell_volume 574.70577
_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 0.17944 1.00000 0.64113 1.00000
Cs2 Cs 0.82056 0.00000 0.35887 1.00000
Cs3 Cs 0.57056 0.50000 0.85887 1.00000
Cs4 Cs 0.92944 0.50000 0.14113 1.00000
Mn1 Mn 0.25000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Tl1 Tl 0.75000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
S1 S 0.34752 0.82437 0.09689 1.00000
S2 S 0.26879 0.17563 0.90311 1.00000
S3 S 0.82810 0.82437 0.90311 1.00000
S4 S 0.55558 0.17563 0.09689 1.00000
S5 S 0.40248 0.67563 0.40311 1.00000
S6 S 0.48121 0.32437 0.59689 1.00000
S7 S 0.92190 0.67563 0.59689 1.00000
S8 S 0.19442 0.32437 0.40311 1.00000
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