K2Li2CaSb2
Alexandria ALEXAlex-ID: agm026173241 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_74_spg12
KLi2Sb K3Sb LiCaSb
2025-05-19 10:12:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026173241).
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 agm026173241
data_agm026173241
_cell_length_a 5.00856
_cell_length_b 5.00856
_cell_length_c 10.23182
_cell_angle_alpha 75.79367
_cell_angle_beta 104.20633
_cell_angle_gamma 120.00351
_cell_volume 213.16496
_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 0.87305 0.12695 0.61965 1.00000
K2 K 0.12695 0.87305 0.38035 1.00000
Li1 Li 0.37922 0.62078 0.13696 1.00000
Li2 Li 0.62078 0.37922 0.86304 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Sb1 Sb 0.27224 0.72776 0.81696 1.00000
Sb2 Sb 0.72776 0.27224 0.18304 1.00000
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