U3Tl4CuS8
Alexandria ALEXAlex-ID: agm004725962 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_64_spg12
U(TlS)4 US2 UTlCuS3 U2S3
2022-07-14 08:34:20.588859
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004725962).
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 agm004725962
data_agm004725962
_cell_length_a 7.84792
_cell_length_b 8.87669
_cell_length_c 7.89258
_cell_angle_alpha 116.50518
_cell_angle_beta 119.81300
_cell_angle_gamma 90.00000
_cell_volume 409.11458
_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
U1 U 0.50000 0.50000 0.00000 1.00000
U2 U 0.50000 0.50000 0.50000 1.00000
U3 U 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.50000 0.00000 0.00000 1.00000
Tl2 Tl 0.50000 0.00000 0.50000 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Tl4 Tl 0.00000 0.00000 0.50000 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
S1 S 0.22664 0.68996 0.96182 1.00000
S2 S 0.23317 0.69496 0.46633 1.00000
S3 S 0.26714 0.30018 0.53427 1.00000
S4 S 0.73518 0.68996 0.96182 1.00000
S5 S 0.26482 0.31004 0.03818 1.00000
S6 S 0.73286 0.69982 0.46573 1.00000
S7 S 0.76683 0.30504 0.53367 1.00000
S8 S 0.77336 0.31004 0.03818 1.00000
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