Pr(TlS3)4
Alexandria ALEXAlex-ID: agm099583299 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_1964_spg1
Tl2S5 PrS2
2025-04-22 15:10:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099583299).
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 agm099583299
data_agm099583299
_cell_length_a 6.07373
_cell_length_b 10.69164
_cell_length_c 9.78671
_cell_angle_alpha 124.56621
_cell_angle_beta 105.11711
_cell_angle_gamma 85.95456
_cell_volume 502.82935
_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
Pr1 Pr 0.41917 0.23320 0.11278 1.00000
Tl1 Tl 0.92180 0.92255 0.00696 1.00000
Tl2 Tl 0.88321 0.53230 0.98797 1.00000
Tl3 Tl 0.08287 0.23333 0.53715 1.00000
Tl4 Tl 0.09264 0.61752 0.52232 1.00000
S1 S 0.46098 0.04242 0.77037 1.00000
S2 S 0.44471 0.49593 0.11663 1.00000
S3 S 0.58998 0.31991 0.48669 1.00000
S4 S 0.56752 0.12374 0.50566 1.00000
S5 S 0.53731 0.92913 0.26920 1.00000
S6 S 0.53618 0.55629 0.36354 1.00000
S7 S 0.46363 0.90050 0.85530 1.00000
S8 S 0.46043 0.48469 0.68008 1.00000
S9 S 0.97333 0.20936 0.17497 1.00000
S10 S 0.86298 0.87397 0.24332 1.00000
S11 S 0.13160 0.10160 0.77001 1.00000
S12 S 0.07167 0.67356 0.84706 1.00000
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