PaTl3(SnSe3)2
Alexandria ALEXAlex-ID: agm040339587 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_125_spg2
PaTl3(SnSe3)2
2024-10-02 05:16:16.459031
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040339587).
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 agm040339587
data_agm040339587
_cell_length_a 9.98611
_cell_length_b 9.98611
_cell_length_c 9.16404
_cell_angle_alpha 74.65570
_cell_angle_beta 74.65570
_cell_angle_gamma 24.79381
_cell_volume 368.89657
_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
Pa1 Pa 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Tl2 Tl 0.82546 0.82546 0.34509 1.00000
Tl3 Tl 0.17454 0.17454 0.65491 1.00000
Sn1 Sn 0.82777 0.82777 0.85549 1.00000
Sn2 Sn 0.17223 0.17223 0.14451 1.00000
Se1 Se 0.35583 0.35583 0.59583 1.00000
Se2 Se 0.67426 0.67426 0.92466 1.00000
Se3 Se 0.64417 0.64417 0.40417 1.00000
Se4 Se 0.00028 0.00028 0.29279 1.00000
Se5 Se 0.99972 0.99972 0.70721 1.00000
Se6 Se 0.32574 0.32574 0.07534 1.00000
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