Tl3PdS6
Alexandria ALEXAlex-ID: agm071120902 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2658_spg212
TlPd2S3 Tl2S Tl2S5
2024-08-07 08:33:26.521480
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071120902).
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 agm071120902
data_agm071120902
_cell_length_a 12.48758
_cell_length_b 12.48758
_cell_length_c 12.48758
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1947.30995
_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 0.62500 0.24098 0.00902 1.00000
Tl2 Tl 0.87500 0.75902 0.50902 1.00000
Tl3 Tl 0.37500 0.74098 0.49098 1.00000
Tl4 Tl 0.12500 0.25902 0.99098 1.00000
Tl5 Tl 0.00902 0.62500 0.24098 1.00000
Tl6 Tl 0.50902 0.87500 0.75902 1.00000
Tl7 Tl 0.49098 0.37500 0.74098 1.00000
Tl8 Tl 0.99098 0.12500 0.25902 1.00000
Tl9 Tl 0.24098 0.00902 0.62500 1.00000
Tl10 Tl 0.75902 0.50902 0.87500 1.00000
Tl11 Tl 0.74098 0.49098 0.37500 1.00000
Tl12 Tl 0.25902 0.99098 0.12500 1.00000
Pd1 Pd 0.62500 0.62500 0.62500 1.00000
Pd2 Pd 0.87500 0.37500 0.12500 1.00000
Pd3 Pd 0.37500 0.12500 0.87500 1.00000
Pd4 Pd 0.12500 0.87500 0.37500 1.00000
S1 S 0.11704 0.80533 0.56104 1.00000
S2 S 0.38296 0.19467 0.06104 1.00000
S3 S 0.88296 0.30533 0.93896 1.00000
S4 S 0.61704 0.69467 0.43896 1.00000
S5 S 0.56104 0.11704 0.80533 1.00000
S6 S 0.06104 0.38296 0.19467 1.00000
S7 S 0.93896 0.88296 0.30533 1.00000
S8 S 0.43896 0.61704 0.69467 1.00000
S9 S 0.80533 0.56104 0.11704 1.00000
S10 S 0.19467 0.06104 0.38296 1.00000
S11 S 0.30533 0.93896 0.88296 1.00000
S12 S 0.69467 0.43896 0.61704 1.00000
S13 S 0.05533 0.86704 0.18896 1.00000
S14 S 0.44467 0.13296 0.68896 1.00000
S15 S 0.55533 0.63296 0.81104 1.00000
S16 S 0.94467 0.36704 0.31104 1.00000
S17 S 0.36704 0.31104 0.94467 1.00000
S18 S 0.63296 0.81104 0.55533 1.00000
S19 S 0.13296 0.68896 0.44467 1.00000
S20 S 0.86704 0.18896 0.05533 1.00000
S21 S 0.81104 0.55533 0.63296 1.00000
S22 S 0.31104 0.94467 0.36704 1.00000
S23 S 0.18896 0.05533 0.86704 1.00000
S24 S 0.68896 0.44467 0.13296 1.00000
