NaScSn
Alexandria ALEXAlex-ID: agm003115641 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_669_spg12
Sc6Sn5 Na15Sn4 Sc5Sn3
2015-06-15 14:54:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003115641).
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 agm003115641
data_agm003115641
_cell_length_a 16.93593
_cell_length_b 6.12346
_cell_length_c 6.12346
_cell_angle_alpha 149.23770
_cell_angle_beta 147.33898
_cell_angle_gamma 32.66102
_cell_volume 158.32785
_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 0.01991 0.34519 0.65481 1.00000
Sc2 Sc 0.98009 0.65481 0.34519 1.00000
Na1 Na 0.61240 0.73328 0.26672 1.00000
Na2 Na 0.38760 0.26672 0.73328 1.00000
Sn1 Sn 0.74210 0.30444 0.69556 1.00000
Sn2 Sn 0.25790 0.69556 0.30444 1.00000
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