LaNd3(TlS2)4
Alexandria ALEXAlex-ID: agm044267378 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
LaNd2(TlS2)3 NdTlS2
2025-01-19 10:21:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044267378).
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 agm044267378
data_agm044267378
_cell_length_a 8.91913
_cell_length_b 8.91913
_cell_length_c 8.91913
_cell_angle_alpha 56.32173
_cell_angle_beta 56.32173
_cell_angle_gamma 56.32173
_cell_volume 459.01925
_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
La1 La 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.00000 0.50000 0.50000 1.00000
Nd2 Nd 0.50000 0.50000 0.00000 1.00000
Nd3 Nd 0.50000 0.00000 0.50000 1.00000
Tl1 Tl 0.50000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Tl3 Tl 0.50000 0.00000 0.00000 1.00000
Tl4 Tl 0.00000 0.00000 0.50000 1.00000
S1 S 0.23656 0.23656 0.73144 1.00000
S2 S 0.73144 0.23656 0.23656 1.00000
S3 S 0.26527 0.26527 0.26527 1.00000
S4 S 0.23656 0.73144 0.23656 1.00000
S5 S 0.76344 0.26856 0.76344 1.00000
S6 S 0.73473 0.73473 0.73473 1.00000
S7 S 0.26856 0.76344 0.76344 1.00000
S8 S 0.76344 0.76344 0.26856 1.00000
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