CsTlS14
Alexandria ALEXAlex-ID: agm005756411 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_112_spg15
TlS11 CsS10 Tl2S5
2023-07-21 05:52:27.937299
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756411).
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 agm005756411
data_agm005756411
_cell_length_a 18.66087
_cell_length_b 13.69150
_cell_length_c 13.69150
_cell_angle_alpha 39.85994
_cell_angle_beta 35.96435
_cell_angle_gamma 35.96435
_cell_volume 1140.49654
_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 0.25000 0.37772 0.12228 1.00000
Cs2 Cs 0.75000 0.62228 0.87772 1.00000
Tl1 Tl 0.50000 0.00000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.50000 1.00000
S1 S 0.80637 0.20004 0.30187 1.00000
S2 S 0.19363 0.79996 0.69813 1.00000
S3 S 0.30637 0.80187 0.70004 1.00000
S4 S 0.69363 0.19813 0.29996 1.00000
S5 S 0.23896 0.22394 0.48560 1.00000
S6 S 0.76104 0.77606 0.51440 1.00000
S7 S 0.73896 0.98560 0.72394 1.00000
S8 S 0.26104 0.01440 0.27606 1.00000
S9 S 0.19298 0.03435 0.72228 1.00000
S10 S 0.80702 0.96565 0.27772 1.00000
S11 S 0.69298 0.22228 0.53435 1.00000
S12 S 0.30702 0.77772 0.46565 1.00000
S13 S 0.86761 0.45524 0.29989 1.00000
S14 S 0.56417 0.41622 0.85715 1.00000
S15 S 0.36761 0.79989 0.95524 1.00000
S16 S 0.06417 0.35715 0.91622 1.00000
S17 S 0.13239 0.54476 0.70011 1.00000
S18 S 0.43583 0.58378 0.14285 1.00000
S19 S 0.63239 0.20011 0.04476 1.00000
S20 S 0.93583 0.64285 0.08378 1.00000
S21 S 0.38288 0.98721 0.87339 1.00000
S22 S 0.19210 0.16166 0.02026 1.00000
S23 S 0.88288 0.37339 0.48721 1.00000
S24 S 0.69210 0.52026 0.66166 1.00000
S25 S 0.61712 0.01279 0.12661 1.00000
S26 S 0.80790 0.83834 0.97974 1.00000
S27 S 0.11712 0.62661 0.51279 1.00000
S28 S 0.30790 0.47974 0.33834 1.00000
