KTlS2
Alexandria ALEXAlex-ID: agm003137948 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2065_spg2
KTlS2
2015-07-07 22:12:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003137948).
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
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# CIF generated by HEAS from Alexandria entry agm003137948
data_agm003137948
_cell_length_a 6.53049
_cell_length_b 6.13531
_cell_length_c 6.55887
_cell_angle_alpha 72.56455
_cell_angle_beta 83.26782
_cell_angle_gamma 96.05474
_cell_volume 246.23204
_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
S1 S 0.64960 0.51075 0.73720 1.00000
S2 S 0.23946 0.08314 0.53295 1.00000
S3 S 0.19928 0.38298 0.28667 1.00000
S4 S 0.68919 0.21069 0.98362 1.00000
K1 K 0.74257 0.07595 0.54506 1.00000
K2 K 0.14649 0.51794 0.72522 1.00000
Tl1 Tl 0.24388 0.98950 0.11685 1.00000
Tl2 Tl 0.64442 0.60415 0.15343 1.00000
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