Sc5GaSb3
Alexandria ALEXAlex-ID: agm051237446 · 空间群: P6_3/mcm (#193)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_8_spg193
Sc5Sb3 Sc5(GaSb)2 ScSb
2024-12-29 23:09:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm051237446).
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 agm051237446
data_agm051237446
_cell_length_a 8.71796
_cell_length_b 8.71796
_cell_length_c 5.93684
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 390.76500
_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 0.26378 0.00000 0.25000 1.00000
Sc2 Sc 0.00000 0.26378 0.25000 1.00000
Sc3 Sc 0.73622 0.73622 0.25000 1.00000
Sc4 Sc 0.73622 0.00000 0.75000 1.00000
Sc5 Sc 0.00000 0.73622 0.75000 1.00000
Sc6 Sc 0.26378 0.26378 0.75000 1.00000
Sc7 Sc 0.33333 0.66667 0.00000 1.00000
Sc8 Sc 0.66667 0.33333 0.50000 1.00000
Sc9 Sc 0.66667 0.33333 0.00000 1.00000
Sc10 Sc 0.33333 0.66667 0.50000 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.00000 0.00000 0.50000 1.00000
Sb1 Sb 0.61344 0.00000 0.25000 1.00000
Sb2 Sb 0.00000 0.61344 0.25000 1.00000
Sb3 Sb 0.38656 0.38656 0.25000 1.00000
Sb4 Sb 0.38656 0.00000 0.75000 1.00000
Sb5 Sb 0.00000 0.38656 0.75000 1.00000
Sb6 Sb 0.61344 0.61344 0.75000 1.00000
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