KLiInAs2
Alexandria ALEXAlex-ID: agm004992802 · 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
ABCD2_1646_spg12
K2LiInAs2 K3As7 Li2As InAs
2022-07-04 12:15:45.064291
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004992802).
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 agm004992802
data_agm004992802
_cell_length_a 4.61316
_cell_length_b 7.32292
_cell_length_c 9.18842
_cell_angle_alpha 62.91737
_cell_angle_beta 75.46146
_cell_angle_gamma 71.64035
_cell_volume 260.16224
_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 0.79297 0.75937 0.65468 1.00000
K2 K 0.20703 0.24063 0.34532 1.00000
Li1 Li 0.35215 0.36392 0.93177 1.00000
Li2 Li 0.64785 0.63608 0.06823 1.00000
In1 In 0.01354 0.17546 0.79746 1.00000
In2 In 0.98646 0.82454 0.20254 1.00000
As1 As 0.45460 0.69214 0.39866 1.00000
As2 As 0.54540 0.30786 0.60134 1.00000
As3 As 0.83999 0.24433 0.07570 1.00000
As4 As 0.16001 0.75567 0.92430 1.00000
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