Th2ScSi2
Alexandria ALEXAlex-ID: agm014288232 · 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
AB2C2_403_spg12
Th2Sc3Si4 Sc5Si3 Th3Si2
2025-04-16 04:22:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014288232).
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 agm014288232
data_agm014288232
_cell_length_a 5.96781
_cell_length_b 5.96781
_cell_length_c 5.96781
_cell_angle_alpha 138.75516
_cell_angle_beta 119.22734
_cell_angle_gamma 76.10311
_cell_volume 119.27038
_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
Th1 Th 0.79245 0.79245 0.00000 1.00000
Th2 Th 0.20755 0.20755 0.00000 1.00000
Sc1 Sc 0.50000 0.00000 0.50000 1.00000
Si1 Si 0.20546 0.50000 0.70546 1.00000
Si2 Si 0.79454 0.50000 0.29454 1.00000
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