Cs2W3SO12
Alexandria ALEXAlex-ID: agm030883754 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_92_spg173
Cs4WS3O14 Cs(WO3)6 Cs2SO4 WS2
2024-12-22 17:12:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030883754).
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 agm030883754
data_agm030883754
_cell_length_a 7.34568
_cell_length_b 7.34568
_cell_length_c 13.22292
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 617.90501
_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 0.66667 0.33333 0.56650 1.00000
Cs2 Cs 0.33333 0.66667 0.06650 1.00000
Cs3 Cs 0.66667 0.33333 0.93846 1.00000
Cs4 Cs 0.33333 0.66667 0.43846 1.00000
W1 W 0.66148 0.83074 0.76369 1.00000
W2 W 0.16926 0.33852 0.76369 1.00000
W3 W 0.33852 0.16926 0.26369 1.00000
W4 W 0.16926 0.83074 0.76369 1.00000
W5 W 0.83074 0.66148 0.26369 1.00000
W6 W 0.83074 0.16926 0.26369 1.00000
S1 S 0.00000 0.00000 0.97090 1.00000
S2 S 0.00000 0.00000 0.47090 1.00000
O1 O 0.77320 0.88660 0.92467 1.00000
O2 O 0.11340 0.22680 0.92467 1.00000
O3 O 0.22680 0.11340 0.42467 1.00000
O4 O 0.11340 0.88660 0.92467 1.00000
O5 O 0.88660 0.77320 0.42467 1.00000
O6 O 0.88660 0.11340 0.42467 1.00000
O7 O 0.45589 0.54411 0.80752 1.00000
O8 O 0.08822 0.54411 0.80752 1.00000
O9 O 0.54411 0.45589 0.30752 1.00000
O10 O 0.45589 0.91178 0.80752 1.00000
O11 O 0.91178 0.45589 0.30752 1.00000
O12 O 0.54411 0.08822 0.30752 1.00000
O13 O 0.59686 0.79843 0.63431 1.00000
O14 O 0.20157 0.40314 0.63431 1.00000
O15 O 0.40314 0.20157 0.13431 1.00000
O16 O 0.20157 0.79843 0.63431 1.00000
O17 O 0.79843 0.59686 0.13431 1.00000
O18 O 0.79843 0.20157 0.13431 1.00000
O19 O 0.87361 0.12639 0.75278 1.00000
O20 O 0.25278 0.12639 0.75278 1.00000
O21 O 0.12639 0.87361 0.25278 1.00000
O22 O 0.87361 0.74722 0.75278 1.00000
O23 O 0.74722 0.87361 0.25278 1.00000
O24 O 0.12639 0.25278 0.25278 1.00000
