K3(Sb2Pb)2
Alexandria ALEXAlex-ID: agm005687743 · 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
A2B3C4_39_spg12
KSb2 KSbPb
2023-06-27 06:25:42.793709
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687743).
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 agm005687743
data_agm005687743
_cell_length_a 4.88137
_cell_length_b 8.24960
_cell_length_c 9.79811
_cell_angle_alpha 110.38076
_cell_angle_beta 104.33598
_cell_angle_gamma 90.03868
_cell_volume 356.70131
_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 0.14117 0.56478 0.28378 1.00000
K2 K 0.85883 0.43522 0.71622 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.50311 0.66799 0.00602 1.00000
Sb2 Sb 0.20909 0.20177 0.41441 1.00000
Sb3 Sb 0.49689 0.33201 0.99398 1.00000
Sb4 Sb 0.79091 0.79823 0.58559 1.00000
Pb1 Pb 0.67036 0.95746 0.33819 1.00000
Pb2 Pb 0.32964 0.04254 0.66181 1.00000
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