Cs2YSbS4
Alexandria ALEXAlex-ID: agm004768942 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_489_spg70
CsYS2 CsSbS2
2023-01-31 07:01:04.979599
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004768942).
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 agm004768942
data_agm004768942
_cell_length_a 6.99637
_cell_length_b 8.36141
_cell_length_c 12.99440
_cell_angle_alpha 83.53312
_cell_angle_beta 74.38291
_cell_angle_gamma 65.26813
_cell_volume 664.95097
_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 0.18158 0.00000 0.63684 1.00000
Cs2 Cs 0.81842 1.00000 0.36316 1.00000
Cs3 Cs 0.56842 0.50000 0.86316 1.00000
Cs4 Cs 0.93158 0.50000 0.13684 1.00000
Y1 Y 0.75000 0.50000 0.50000 1.00000
Y2 Y 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.25000 0.50000 0.50000 1.00000
Sb2 Sb 0.50000 0.00000 0.00000 1.00000
S1 S 0.28684 0.80795 0.10331 1.00000
S2 S 0.19810 0.19205 0.89669 1.00000
S3 S 0.90521 0.80795 0.89669 1.00000
S4 S 0.60984 0.19205 0.10331 1.00000
S5 S 0.46316 0.69205 0.39669 1.00000
S6 S 0.55190 0.30795 0.60331 1.00000
S7 S 0.84479 0.69205 0.60331 1.00000
S8 S 0.14016 0.30795 0.39669 1.00000
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