K2Na(InCl2)3
Alexandria ALEXAlex-ID: agm004620105 · 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
AB2C3D6_28_spg12
KInCl3 NaCl KCl In
2022-06-28 01:37:38.933863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004620105).
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 agm004620105
data_agm004620105
_cell_length_a 4.43964
_cell_length_b 8.99196
_cell_length_c 10.04275
_cell_angle_alpha 103.50562
_cell_angle_beta 102.76995
_cell_angle_gamma 90.00000
_cell_volume 379.62463
_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 0.83585 0.66771 0.67171 1.00000
K2 K 0.16415 0.33229 0.32829 1.00000
Na1 Na 0.50000 0.00000 0.00000 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.83708 0.15349 0.67416 1.00000
In3 In 0.16292 0.84651 0.32584 1.00000
Cl1 Cl 0.35439 0.92042 0.70879 1.00000
Cl2 Cl 0.66717 0.58229 0.33434 1.00000
Cl3 Cl 0.64561 0.07958 0.29121 1.00000
Cl4 Cl 0.99476 0.22572 0.98952 1.00000
Cl5 Cl 0.00524 0.77428 0.01048 1.00000
Cl6 Cl 0.33283 0.41771 0.66566 1.00000
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