K2La(GaAs2)2
Alexandria ALEXAlex-ID: agm004564355 · 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
AB2C2D4_207_spg12
K2Ga2As3 LaAs
2022-06-19 14:24:19.238960
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004564355).
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 agm004564355
data_agm004564355
_cell_length_a 4.20544
_cell_length_b 7.97838
_cell_length_c 8.29933
_cell_angle_alpha 108.32246
_cell_angle_beta 104.67646
_cell_angle_gamma 90.00000
_cell_volume 254.75800
_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 0.13391 0.55277 0.26782 1.00000
K2 K 0.86609 0.44723 0.73218 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.66703 0.96398 0.33406 1.00000
Ga2 Ga 0.33297 0.03602 0.66594 1.00000
As1 As 0.20570 0.16657 0.41139 1.00000
As2 As 0.79430 0.83343 0.58861 1.00000
As3 As 0.51753 0.74097 0.03506 1.00000
As4 As 0.48247 0.25903 0.96494 1.00000
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