Tl2NiPdS4
Alexandria ALEXAlex-ID: agm004769871 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_702_spg70
TlNi2S3 TlPd2S3 Tl2S5 Tl2S
2023-01-30 22:40:30.193049
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769871).
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 agm004769871
data_agm004769871
_cell_length_a 5.57937
_cell_length_b 7.27112
_cell_length_c 10.57757
_cell_angle_alpha 84.19249
_cell_angle_beta 74.70814
_cell_angle_gamma 67.43900
_cell_volume 382.24444
_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 0.18762 0.00000 0.62477 1.00000
Tl2 Tl 0.81238 0.00000 0.37523 1.00000
Tl3 Tl 0.56238 0.50000 0.87523 1.00000
Tl4 Tl 0.93762 0.50000 0.12477 1.00000
Ni1 Ni 0.25000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
Pd1 Pd 0.75000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.00000 1.00000
S1 S 0.30710 0.81185 0.12326 1.00000
S2 S 0.24222 0.18815 0.87674 1.00000
S3 S 0.88105 0.81185 0.87674 1.00000
S4 S 0.56963 0.18815 0.12326 1.00000
S5 S 0.44290 0.68815 0.37674 1.00000
S6 S 0.50778 0.31185 0.62326 1.00000
S7 S 0.86895 0.68815 0.62326 1.00000
S8 S 0.18037 0.31185 0.37674 1.00000
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