KGaSn
Alexandria ALEXAlex-ID: agm003084752 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_323_spg12
K3Ga13 K4Sn9 KSn
2015-07-02 23:47:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003084752).
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 agm003084752
data_agm003084752
_cell_length_a 7.39964
_cell_length_b 4.64389
_cell_length_c 6.48775
_cell_angle_alpha 70.23402
_cell_angle_beta 101.68354
_cell_angle_gamma 89.61795
_cell_volume 204.77291
_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 0.14635 0.06307 0.26077 1.00000
K2 K 0.50937 0.31882 0.78848 1.00000
Sn1 Sn 0.74001 0.62100 0.21746 1.00000
Sn2 Sn 0.00463 0.34670 0.66034 1.00000
Ga1 Ga 0.65824 0.02505 0.42410 1.00000
Ga2 Ga 0.86440 0.76858 0.82274 1.00000
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