Tl2W3SO12
Alexandria ALEXAlex-ID: agm030634089 · Space group: P6_3mc (#186)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_40_spg159
Tl2SO4 WO3 Tl(WO3)6 WS2
2025-02-28 22:03:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030634089).
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 agm030634089
data_agm030634089
_cell_length_a 7.33185
_cell_length_b 7.33185
_cell_length_c 12.56021
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 584.72839
_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
Tl1 Tl 0.33333 0.66667 0.16452 1.00000
Tl2 Tl 0.66667 0.33333 0.66452 1.00000
Tl3 Tl 0.66667 0.33333 0.24440 1.00000
Tl4 Tl 0.33333 0.66667 0.74440 1.00000
W1 W 0.33818 0.16909 0.93359 1.00000
W2 W 0.83091 0.66182 0.93359 1.00000
W3 W 0.83091 0.16909 0.93359 1.00000
W4 W 0.16909 0.83091 0.43359 1.00000
W5 W 0.16909 0.33818 0.43359 1.00000
W6 W 0.66182 0.83091 0.43359 1.00000
S1 S 0.00000 0.00000 0.21613 1.00000
S2 S 0.00000 0.00000 0.71613 1.00000
O1 O 0.40826 0.20413 0.06944 1.00000
O2 O 0.79587 0.59174 0.06944 1.00000
O3 O 0.79587 0.20413 0.06944 1.00000
O4 O 0.20413 0.79587 0.56944 1.00000
O5 O 0.20413 0.40826 0.56944 1.00000
O6 O 0.59174 0.79587 0.56944 1.00000
O7 O 0.22691 0.11345 0.76546 1.00000
O8 O 0.88655 0.77309 0.76546 1.00000
O9 O 0.88655 0.11345 0.76546 1.00000
O10 O 0.11345 0.88655 0.26546 1.00000
O11 O 0.11345 0.22691 0.26546 1.00000
O12 O 0.77309 0.88655 0.26546 1.00000
O13 O 0.54439 0.08878 0.88514 1.00000
O14 O 0.54439 0.45561 0.88514 1.00000
O15 O 0.91122 0.45561 0.88514 1.00000
O16 O 0.45561 0.91122 0.38514 1.00000
O17 O 0.08878 0.54439 0.38514 1.00000
O18 O 0.45561 0.54439 0.38514 1.00000
O19 O 0.12560 0.87440 0.94656 1.00000
O20 O 0.74879 0.87440 0.94656 1.00000
O21 O 0.12560 0.25121 0.94656 1.00000
O22 O 0.25121 0.12560 0.44656 1.00000
O23 O 0.87440 0.12560 0.44656 1.00000
O24 O 0.87440 0.74879 0.44656 1.00000
