K2TiSbS5
Alexandria ALEXAlex-ID: agm005149902 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
K2TiS3 K4Ti3S14 K(TiS2)4 KSbS2
2023-01-19 13:52:52.475535
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149902).
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 agm005149902
data_agm005149902
_cell_length_a 3.86154
_cell_length_b 9.10386
_cell_length_c 14.06465
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.24441
_cell_volume 483.19414
_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
K1 K 0.85500 0.71001 0.80667 1.00000
K2 K 0.11002 0.22005 0.66690 1.00000
K3 K 0.14500 0.28999 0.30667 1.00000
K4 K 0.88998 0.77995 0.16690 1.00000
Ti1 Ti 0.78152 0.56304 0.53379 1.00000
Ti2 Ti 0.21848 0.43696 0.03379 1.00000
Sb1 Sb 0.54897 0.09794 0.93727 1.00000
Sb2 Sb 0.45103 0.90206 0.43727 1.00000
S1 S 0.33782 0.67563 0.99339 1.00000
S2 S 0.68536 0.37073 0.90913 1.00000
S3 S 0.49825 0.99650 0.77944 1.00000
S4 S 0.28646 0.57292 0.63943 1.00000
S5 S 0.93862 0.87724 0.55795 1.00000
S6 S 0.66218 0.32437 0.49339 1.00000
S7 S 0.31464 0.62927 0.40913 1.00000
S8 S 0.50175 0.00350 0.27944 1.00000
S9 S 0.71354 0.42708 0.13943 1.00000
S10 S 0.06138 0.12276 0.05795 1.00000
Get direct link