Tl2SnBiSe5
Alexandria ALEXAlex-ID: agm005155104 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_337_spg36
SnSe2 Tl2SnSe3 TlBiSe2 Se
2023-01-19 13:51:53.272487
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005155104).
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 agm005155104
data_agm005155104
_cell_length_a 4.06324
_cell_length_b 10.16991
_cell_length_c 13.50279
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.52337
_cell_volume 546.72564
_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 0.86517 0.73035 0.82814 1.00000
Tl2 Tl 0.12063 0.24126 0.67633 1.00000
Tl3 Tl 0.13483 0.26965 0.32814 1.00000
Tl4 Tl 0.87937 0.75874 0.17633 1.00000
Sn1 Sn 0.55145 0.10291 0.92334 1.00000
Sn2 Sn 0.44855 0.89709 0.42334 1.00000
Bi1 Bi 0.79281 0.58562 0.53336 1.00000
Bi2 Bi 0.20719 0.41438 0.03336 1.00000
Se1 Se 0.34303 0.68607 0.99486 1.00000
Se2 Se 0.67446 0.34892 0.86755 1.00000
Se3 Se 0.47826 0.95652 0.77129 1.00000
Se4 Se 0.28618 0.57236 0.68342 1.00000
Se5 Se 0.96424 0.92848 0.54568 1.00000
Se6 Se 0.65697 0.31393 0.49486 1.00000
Se7 Se 0.32554 0.65108 0.36755 1.00000
Se8 Se 0.52174 0.04348 0.27129 1.00000
Se9 Se 0.71382 0.42764 0.18342 1.00000
Se10 Se 0.03576 0.07152 0.04568 1.00000
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