Te(PtSe3)2
Alexandria ALEXAlex-ID: agm070004159 · Space group: P-31m (#162)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_302_spg191
TeSe2 PtSe2
2024-12-29 23:50:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070004159).
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 agm070004159
data_agm070004159
_cell_length_a 6.57644
_cell_length_b 6.57644
_cell_length_c 6.31568
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 236.55492
_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
Te1 Te 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.33333 0.66667 0.50000 1.00000
Pt2 Pt 0.66667 0.33333 0.50000 1.00000
Se1 Se 0.36379 0.00000 0.73006 1.00000
Se2 Se 0.00000 0.36379 0.73006 1.00000
Se3 Se 0.63621 0.63621 0.73006 1.00000
Se4 Se 0.63621 0.00000 0.26994 1.00000
Se5 Se 0.00000 0.63621 0.26994 1.00000
Se6 Se 0.36379 0.36379 0.26994 1.00000
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