CaTlS14
Alexandria ALEXAlex-ID: agm005756459 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_126_spg74
TlS11 CaS11 CaS
2023-07-23 17:54:38.845956
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756459).
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 agm005756459
data_agm005756459
_cell_length_a 10.86408
_cell_length_b 10.86408
_cell_length_c 10.86408
_cell_angle_alpha 118.01199
_cell_angle_beta 111.72945
_cell_angle_gamma 99.21383
_cell_volume 960.44855
_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
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.09782 0.75000 0.34782 1.00000
Tl2 Tl 0.90218 0.25000 0.65218 1.00000
S1 S 0.21195 0.31965 0.89230 1.00000
S2 S 0.78805 0.68035 0.10770 1.00000
S3 S 0.92736 0.81965 0.10770 1.00000
S4 S 0.07264 0.18035 0.89230 1.00000
S5 S 0.52332 0.85023 0.67309 1.00000
S6 S 0.47668 0.14977 0.32691 1.00000
S7 S 0.67715 0.35023 0.32691 1.00000
S8 S 0.32285 0.64977 0.67309 1.00000
S9 S 0.69734 0.86154 0.83580 1.00000
S10 S 0.30266 0.13846 0.16420 1.00000
S11 S 0.52574 0.36154 0.16420 1.00000
S12 S 0.47426 0.63846 0.83580 1.00000
S13 S 0.17660 0.60816 0.08828 1.00000
S14 S 0.82340 0.91168 0.43156 1.00000
S15 S 0.01988 0.10816 0.43156 1.00000
S16 S 0.98012 0.41168 0.08828 1.00000
S17 S 0.82340 0.39184 0.91172 1.00000
S18 S 0.17660 0.08832 0.56844 1.00000
S19 S 0.98012 0.89184 0.56844 1.00000
S20 S 0.01988 0.58832 0.91172 1.00000
S21 S 0.78685 0.23334 0.25109 1.00000
S22 S 0.21315 0.46423 0.44649 1.00000
S23 S 0.48226 0.73334 0.44649 1.00000
S24 S 0.51774 0.96423 0.25109 1.00000
S25 S 0.21315 0.76666 0.74891 1.00000
S26 S 0.78685 0.53577 0.55351 1.00000
S27 S 0.51774 0.26666 0.55351 1.00000
S28 S 0.48226 0.03577 0.74891 1.00000
