K4SbTe5
Alexandria ALEXAlex-ID: agm003660191 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
K2Te3 KSbTe2 K3SbTe3
2022-04-06 16:58:43.844194
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003660191).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003660191
data_agm003660191
_cell_length_a 7.19536
_cell_length_b 8.60069
_cell_length_c 8.60069
_cell_angle_alpha 79.92274
_cell_angle_beta 65.27262
_cell_angle_gamma 65.27262
_cell_volume 439.12227
_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 0.40040 0.38932 0.79975 1.00000
K2 K 0.78972 0.79975 0.61068 1.00000
K3 K 0.20015 0.20025 0.38932 1.00000
K4 K 0.58947 0.61068 0.20025 1.00000
Sb1 Sb 0.08692 1.00000 1.00000 1.00000
Te1 Te 0.91858 0.31754 0.83267 1.00000
Te2 Te 0.23611 0.83267 0.68246 1.00000
Te3 Te 0.75124 0.16733 0.31754 1.00000
Te4 Te 0.06878 0.68246 0.16733 1.00000
Te5 Te 0.46893 1.00000 1.00000 1.00000
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