K3In8Ga3
Alexandria ALEXAlex-ID: agm003376543 · 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
A3B3C8_24_spg71
KIn4 K17In41 K3Ga13
2022-02-09 00:03:01.305792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003376543).
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 agm003376543
data_agm003376543
_cell_length_a 5.00782
_cell_length_b 9.30960
_cell_length_c 9.30960
_cell_angle_alpha 76.24334
_cell_angle_beta 74.39763
_cell_angle_gamma 74.39763
_cell_volume 396.16804
_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 0.50000 0.50000 0.50000 1.00000
K2 K 0.79749 0.20251 0.20251 1.00000
K3 K 0.20251 0.79749 0.79749 1.00000
In1 In 0.63496 0.07720 0.65288 1.00000
In2 In 0.36504 0.92280 0.34712 1.00000
In3 In 0.63496 0.65288 0.07720 1.00000
In4 In 0.36504 0.34712 0.92280 1.00000
In5 In 0.85166 0.78571 0.51097 1.00000
In6 In 0.14834 0.21429 0.48903 1.00000
In7 In 0.85166 0.51097 0.78571 1.00000
In8 In 0.14834 0.48903 0.21429 1.00000
Ga1 Ga 0.50000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.82966 0.17034 1.00000
Ga3 Ga 0.00000 0.17034 0.82966 1.00000
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