Sb5(TePd6)2
Alexandria ALEXAlex-ID: agm003370281 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_27_spg12
Sb3Pd8 Sb8Pd11 Te2Pd3
2022-02-07 08:50:41.467930
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370281).
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 agm003370281
data_agm003370281
_cell_length_a 5.82502
_cell_length_b 8.25692
_cell_length_c 8.94908
_cell_angle_alpha 107.56050
_cell_angle_beta 90.00000
_cell_angle_gamma 110.65472
_cell_volume 381.24420
_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
Sb1 Sb 0.31144 0.62287 0.64730 1.00000
Sb2 Sb 0.34270 0.68540 0.15849 1.00000
Sb3 Sb 0.00000 0.00000 0.50000 1.00000
Sb4 Sb 0.65730 0.31460 0.84151 1.00000
Sb5 Sb 0.68856 0.37713 0.35270 1.00000
Te1 Te 0.75226 1.00000 1.00000 1.00000
Te2 Te 0.24774 0.00000 0.00000 1.00000
Pd1 Pd 0.08275 0.16550 0.27690 1.00000
Pd2 Pd 0.05499 0.61566 0.89415 1.00000
Pd3 Pd 0.56067 0.61566 0.89415 1.00000
Pd4 Pd 0.09257 0.68663 0.41434 1.00000
Pd5 Pd 0.59406 0.68663 0.41434 1.00000
Pd6 Pd 0.48803 0.97607 0.65165 1.00000
Pd7 Pd 0.51197 0.02393 0.34835 1.00000
Pd8 Pd 0.90743 0.31337 0.58566 1.00000
Pd9 Pd 0.40594 0.31337 0.58566 1.00000
Pd10 Pd 0.94501 0.38434 0.10585 1.00000
Pd11 Pd 0.43933 0.38434 0.10585 1.00000
Pd12 Pd 0.91725 0.83450 0.72310 1.00000
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