Cs(SbTe)2
Alexandria ALEXAlex-ID: agm003402007 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_143_spg70
Cs3Sb7Te12 Sb16Te3 Cs3SbTe3
2022-02-11 20:37:46.646397
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003402007).
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 agm003402007
data_agm003402007
_cell_length_a 8.87062
_cell_length_b 8.87062
_cell_length_c 7.54395
_cell_angle_alpha 112.18674
_cell_angle_beta 112.18674
_cell_angle_gamma 105.75447
_cell_volume 445.66290
_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
Cs1 Cs 0.87894 0.62106 0.75000 1.00000
Cs2 Cs 0.12106 0.37894 0.25000 1.00000
Sb1 Sb 0.25653 0.98379 0.51696 1.00000
Sb2 Sb 0.48379 0.75653 0.01696 1.00000
Sb3 Sb 0.74347 0.01621 0.48304 1.00000
Sb4 Sb 0.51621 0.24347 0.98304 1.00000
Te1 Te 0.19505 0.30495 0.75000 1.00000
Te2 Te 0.39511 0.10489 0.25000 1.00000
Te3 Te 0.60489 0.89511 0.75000 1.00000
Te4 Te 0.80495 0.69505 0.25000 1.00000
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