K6TeSe2
Alexandria ALEXAlex-ID: agm017121786 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_43_spg12
K2Se K2Te
2024-11-10 05:03:19.638073
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017121786).
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 agm017121786
data_agm017121786
_cell_length_a 9.65182
_cell_length_b 9.65182
_cell_length_c 9.65182
_cell_angle_alpha 146.41832
_cell_angle_beta 131.56805
_cell_angle_gamma 60.22421
_cell_volume 368.65018
_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
K1 K 0.42960 0.67209 0.75751 1.00000
K2 K 0.08542 0.32791 0.75751 1.00000
K3 K 0.57040 0.32791 0.24249 1.00000
K4 K 0.26478 0.00000 0.26478 1.00000
K5 K 0.91458 0.67209 0.24249 1.00000
K6 K 0.73522 0.00000 0.73522 1.00000
Te1 Te 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.66791 0.16791 0.50000 1.00000
Se2 Se 0.33209 0.83209 0.50000 1.00000
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