Sc6InSi2
Alexandria ALEXAlex-ID: agm005695827 · 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
AB2C6_1783_spg71
Sc3In Sc2In Sc5Si3
2023-07-09 13:39:47.876181
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695827).
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 agm005695827
data_agm005695827
_cell_length_a 7.94621
_cell_length_b 7.94621
_cell_length_c 7.94621
_cell_angle_alpha 103.90189
_cell_angle_beta 112.50035
_cell_angle_gamma 112.15113
_cell_volume 383.53571
_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 0.53209 0.71893 0.81316 1.00000
Sc2 Sc 0.46791 0.28107 0.18684 1.00000
Sc3 Sc 0.09423 0.28107 0.81316 1.00000
Sc4 Sc 0.90577 0.71893 0.18684 1.00000
Sc5 Sc 0.79501 0.75428 0.54928 1.00000
Sc6 Sc 0.20499 0.24572 0.45072 1.00000
Sc7 Sc 0.20499 0.75428 0.95927 1.00000
Sc8 Sc 0.79501 0.24572 0.04073 1.00000
Sc9 Sc 0.70266 0.38211 0.67945 1.00000
Sc10 Sc 0.29734 0.61789 0.32055 1.00000
Sc11 Sc 0.29734 0.97679 0.67945 1.00000
Sc12 Sc 0.70266 0.02320 0.32055 1.00000
In1 In 0.00000 0.50000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.50000 0.37890 0.87890 1.00000
Si2 Si 0.50000 0.62110 0.12110 1.00000
Si3 Si 0.64563 1.00000 0.64563 1.00000
Si4 Si 0.35437 0.00000 0.35437 1.00000
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