Cs2UTiS5
Alexandria ALEXAlex-ID: agm005149912 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_219_spg36
Cs(Ti3S4)3 CsU2S5 Cs(US2)2 Cs2TiS3
2023-01-19 13:53:31.486908
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149912).
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 agm005149912
data_agm005149912
_cell_length_a 4.16903
_cell_length_b 10.08392
_cell_length_c 14.75306
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.93000
_cell_volume 606.82496
_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 0.86922 0.73843 0.82630 1.00000
Cs2 Cs 0.12358 0.24716 0.68059 1.00000
Cs3 Cs 0.13078 0.26157 0.32630 1.00000
Cs4 Cs 0.87642 0.75284 0.18059 1.00000
U1 U 0.80205 0.60411 0.52405 1.00000
U2 U 0.19795 0.39589 0.02405 1.00000
Ti1 Ti 0.56682 0.13364 0.93417 1.00000
Ti2 Ti 0.43318 0.86636 0.43417 1.00000
S1 S 0.32218 0.64436 0.00485 1.00000
S2 S 0.68246 0.36492 0.89962 1.00000
S3 S 0.51256 0.02512 0.80658 1.00000
S4 S 0.30607 0.61214 0.63683 1.00000
S5 S 0.94501 0.89001 0.51098 1.00000
S6 S 0.67782 0.35564 0.50485 1.00000
S7 S 0.31754 0.63508 0.39962 1.00000
S8 S 0.48744 0.97488 0.30658 1.00000
S9 S 0.69393 0.38786 0.13683 1.00000
S10 S 0.05499 0.10999 0.01098 1.00000
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