Sc4SiTe3
Alexandria ALEXAlex-ID: agm006082016 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1412_spg13
ScSi ScTe
2023-10-05 17:45:50.983916
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006082016).
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 agm006082016
data_agm006082016
_cell_length_a 7.03322
_cell_length_b 7.14676
_cell_length_c 8.23718
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.14616
_cell_volume 391.13733
_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 0.97423 0.22809 0.65862 1.00000
Sc2 Sc 0.50208 0.21866 0.88787 1.00000
Sc3 Sc 0.47423 0.22809 0.34138 1.00000
Sc4 Sc 0.00208 0.21866 0.11213 1.00000
Sc5 Sc 0.99792 0.78134 0.88787 1.00000
Sc6 Sc 0.52577 0.77191 0.65862 1.00000
Sc7 Sc 0.49792 0.78134 0.11213 1.00000
Sc8 Sc 0.02577 0.77191 0.34138 1.00000
Si1 Si 0.75000 0.00000 0.88507 1.00000
Si2 Si 0.25000 0.00000 0.11493 1.00000
Te1 Te 0.75000 0.00000 0.38168 1.00000
Te2 Te 0.25000 0.00000 0.61832 1.00000
Te3 Te 0.75000 0.50000 0.61806 1.00000
Te4 Te 0.75000 0.50000 0.12199 1.00000
Te5 Te 0.25000 0.50000 0.38194 1.00000
Te6 Te 0.25000 0.50000 0.87801 1.00000
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