KGa3Tc
Alexandria ALEXAlex-ID: agm003084530 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1095_spg11
K2Ga3 GaTc2 Ga4Tc
2016-02-08 14:15:33
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003084530).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm003084530
data_agm003084530
_cell_length_a 4.36388
_cell_length_b 5.16643
_cell_length_c 11.24410
_cell_angle_alpha 90.00000
_cell_angle_beta 112.78343
_cell_angle_gamma 90.00000
_cell_volume 233.72583
_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 0.64627 0.25000 0.39700 1.00000
K2 K 0.35373 0.75000 0.60300 1.00000
Tc1 Tc 0.89737 0.25000 0.14784 1.00000
Tc2 Tc 0.10263 0.75000 0.85216 1.00000
Ga1 Ga 0.32864 0.49826 0.07898 1.00000
Ga2 Ga 0.67136 0.50174 0.92102 1.00000
Ga3 Ga 0.32864 0.00174 0.07898 1.00000
Ga4 Ga 0.67136 0.99826 0.92102 1.00000
Ga5 Ga 0.03432 0.25000 0.78342 1.00000
Ga6 Ga 0.96568 0.75000 0.21658 1.00000
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