K(SbTe2)2
Alexandria ALEXAlex-ID: agm003454173 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_972_spg63
KSbTe2 K2Te5 Sb2Te3
2022-02-17 20:28:49.397360
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454173).
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 agm003454173
data_agm003454173
_cell_length_a 4.30837
_cell_length_b 7.12346
_cell_length_c 17.12437
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.60224
_cell_volume 500.94841
_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 0.60838 0.21676 0.75000 1.00000
K2 K 0.39162 0.78324 0.25000 1.00000
Sb1 Sb 0.14363 0.28727 0.42540 1.00000
Sb2 Sb 0.85637 0.71273 0.92540 1.00000
Sb3 Sb 0.14363 0.28727 0.07460 1.00000
Sb4 Sb 0.85637 0.71273 0.57460 1.00000
Te1 Te 0.79560 0.59119 0.09562 1.00000
Te2 Te 0.79560 0.59119 0.40438 1.00000
Te3 Te 0.20440 0.40881 0.90438 1.00000
Te4 Te 0.20440 0.40881 0.59562 1.00000
Te5 Te 0.89911 0.79823 0.75000 1.00000
Te6 Te 0.10089 0.20177 0.25000 1.00000
Te7 Te 0.50000 0.00000 0.00000 1.00000
Te8 Te 0.50000 0.00000 0.50000 1.00000
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