Sc6Ga5Sn
Alexandria ALEXAlex-ID: agm003676239 · 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
AB5C6_52_spg12
ScGa Sc5GaSn3 Sc3Ga5
2022-04-10 02:35:30.286030
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676239).
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 agm003676239
data_agm003676239
_cell_length_a 8.86369
_cell_length_b 5.81499
_cell_length_c 5.83895
_cell_angle_alpha 60.13563
_cell_angle_beta 83.57130
_cell_angle_gamma 77.00559
_cell_volume 254.30512
_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 0.73458 0.08821 0.34579 1.00000
Sc2 Sc 0.26542 0.56600 0.34579 1.00000
Sc3 Sc 0.24382 0.27250 0.00000 1.00000
Sc4 Sc 0.75618 0.72750 1.00000 1.00000
Sc5 Sc 0.73458 0.43400 0.65421 1.00000
Sc6 Sc 0.26542 0.91179 0.65421 1.00000
Ga1 Ga 0.50000 0.14642 0.70715 1.00000
Ga2 Ga 0.00000 0.32030 0.35941 1.00000
Ga3 Ga 0.50000 0.50000 0.00000 1.00000
Ga4 Ga 1.00000 0.67970 0.64059 1.00000
Ga5 Ga 0.50000 0.85358 0.29285 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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