K2ZnSiTe4
Alexandria ALEXAlex-ID: agm017756734 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_114_spg70
K2Te5 K2Si2Te5 ZnTe K3SiTe3
2025-01-03 12:40:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017756734).
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 agm017756734
data_agm017756734
_cell_length_a 8.14774
_cell_length_b 8.14774
_cell_length_c 12.35537
_cell_angle_alpha 83.68368
_cell_angle_beta 96.31632
_cell_angle_gamma 48.40042
_cell_volume 590.85951
_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 0.06140 0.68740 0.62289 1.00000
K2 K 0.68740 0.06140 0.87711 1.00000
K3 K 0.93860 0.31260 0.37711 1.00000
K4 K 0.31260 0.93860 0.12289 1.00000
Zn1 Zn 0.62401 0.62401 0.75000 1.00000
Zn2 Zn 0.37599 0.37599 0.25000 1.00000
Si1 Si 0.12392 0.12392 0.75000 1.00000
Si2 Si 0.87608 0.87608 0.25000 1.00000
Te1 Te 0.68255 0.26267 0.12958 1.00000
Te2 Te 0.60905 0.94949 0.37026 1.00000
Te3 Te 0.26267 0.68255 0.37042 1.00000
Te4 Te 0.94949 0.60905 0.12974 1.00000
Te5 Te 0.31745 0.73733 0.87042 1.00000
Te6 Te 0.39095 0.05051 0.62974 1.00000
Te7 Te 0.73733 0.31745 0.62958 1.00000
Te8 Te 0.05051 0.39095 0.87026 1.00000
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