Cs2HfSbS4
Alexandria ALEXAlex-ID: agm004770165 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_489_spg70
Cs(HfS2)4 Cs2HfS3 CsSbS2 Sb
2023-01-31 00:22:37.893094
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770165).
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 agm004770165
data_agm004770165
_cell_length_a 7.11192
_cell_length_b 7.95017
_cell_length_c 12.95792
_cell_angle_alpha 82.94948
_cell_angle_beta 74.07233
_cell_angle_gamma 63.43064
_cell_volume 630.12374
_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 0.18094 0.00000 0.63811 1.00000
Cs2 Cs 0.81906 0.00000 0.36189 1.00000
Cs3 Cs 0.56906 0.50000 0.86189 1.00000
Cs4 Cs 0.93094 0.50000 0.13811 1.00000
Hf1 Hf 0.75000 0.50000 0.50000 1.00000
Hf2 Hf 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 0.23767 0.82561 0.11303 1.00000
S2 S 0.17632 0.17439 0.88697 1.00000
S3 S 0.93671 0.82561 0.88697 1.00000
S4 S 0.64929 0.17439 0.11303 1.00000
S5 S 0.51233 0.67439 0.38697 1.00000
S6 S 0.57368 0.32561 0.61303 1.00000
S7 S 0.81329 0.67439 0.61303 1.00000
S8 S 0.10071 0.32561 0.38697 1.00000
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