CsTiS14
Alexandria ALEXAlex-ID: agm067356992 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_314_spg2
Ti2S9 TiS3 CsS10
2024-09-22 12:44:35.890663
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067356992).
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 agm067356992
data_agm067356992
_cell_length_a 8.86251
_cell_length_b 8.60819
_cell_length_c 15.79516
_cell_angle_alpha 95.78240
_cell_angle_beta 71.06829
_cell_angle_gamma 114.97541
_cell_volume 1032.32164
_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 0.63002 0.88219 0.59736 1.00000
Cs2 Cs 0.36998 0.11781 0.40264 1.00000
Ti1 Ti 0.00000 0.50000 0.00000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
S1 S 0.47057 0.73863 0.24340 1.00000
S2 S 0.52943 0.26137 0.75660 1.00000
S3 S 0.20637 0.99825 0.10971 1.00000
S4 S 0.79363 0.00175 0.89029 1.00000
S5 S 0.14021 0.82481 0.92071 1.00000
S6 S 0.85979 0.17519 0.07929 1.00000
S7 S 0.18120 0.38595 0.17904 1.00000
S8 S 0.81880 0.61405 0.82096 1.00000
S9 S 0.33803 0.99450 0.95657 1.00000
S10 S 0.66197 0.00550 0.04343 1.00000
S11 S 0.21606 0.61687 0.22899 1.00000
S12 S 0.78394 0.38313 0.77101 1.00000
S13 S 0.47108 0.62553 0.35154 1.00000
S14 S 0.75816 0.57484 0.96864 1.00000
S15 S 0.95947 0.84066 0.12776 1.00000
S16 S 0.02969 0.26671 0.41663 1.00000
S17 S 0.52892 0.37447 0.64846 1.00000
S18 S 0.24184 0.42516 0.03136 1.00000
S19 S 0.04053 0.15934 0.87224 1.00000
S20 S 0.97031 0.73329 0.58337 1.00000
S21 S 0.89733 0.58024 0.15218 1.00000
S22 S 0.03692 0.26493 0.54717 1.00000
S23 S 0.32547 0.69186 0.46758 1.00000
S24 S 0.69462 0.33168 0.99327 1.00000
S25 S 0.10267 0.41976 0.84782 1.00000
S26 S 0.96308 0.73507 0.45283 1.00000
S27 S 0.67453 0.30814 0.53242 1.00000
S28 S 0.30538 0.66832 0.00673 1.00000
