ScInGa
Alexandria ALEXAlex-ID: agm005691027 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_75_spg12
ScIn3 Sc3Ga5 Sc2InGa2
2023-06-18 09:21:06.368681
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691027).
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 agm005691027
data_agm005691027
_cell_length_a 4.73760
_cell_length_b 5.85536
_cell_length_c 5.85536
_cell_angle_alpha 88.49640
_cell_angle_beta 66.13693
_cell_angle_gamma 66.13692
_cell_volume 133.99937
_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
Sc1 Sc 0.24780 0.16317 0.34123 1.00000
Sc2 Sc 0.75220 0.65877 0.83683 1.00000
In1 In 0.00000 0.08695 0.91305 1.00000
In2 In 0.50000 0.56620 0.43380 1.00000
Ga1 Ga 0.21322 0.53194 0.04161 1.00000
Ga2 Ga 0.78678 0.95839 0.46806 1.00000
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