K3Na2In9
Alexandria ALEXAlex-ID: agm005606146 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_126_spg71
NaIn K(NaIn3)3 K8In11
2023-06-14 07:52:36.714769
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606146).
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 agm005606146
data_agm005606146
_cell_length_a 5.13285
_cell_length_b 9.86029
_cell_length_c 9.86028
_cell_angle_alpha 66.85220
_cell_angle_beta 74.91337
_cell_angle_gamma 74.91337
_cell_volume 435.98193
_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 0.00000 0.00000 0.00000 1.00000
K2 K 0.69820 0.30180 0.30180 1.00000
K3 K 0.30180 0.69820 0.69820 1.00000
Na1 Na 0.50000 0.30591 0.69409 1.00000
Na2 Na 0.50000 0.69409 0.30591 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.67255 0.96802 0.68689 1.00000
In3 In 0.32745 0.03198 0.31311 1.00000
In4 In 0.67255 0.68689 0.96802 1.00000
In5 In 0.32745 0.31311 0.03198 1.00000
In6 In 0.86177 0.85804 0.41842 1.00000
In7 In 0.13823 0.14196 0.58158 1.00000
In8 In 0.86177 0.41842 0.85804 1.00000
In9 In 0.13823 0.58158 0.14196 1.00000
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