Sc6Al2Tl
Alexandria ALEXAlex-ID: agm005806620 · 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
AB2C6_712_spg71
Sc2Al Sc2Tl
2023-07-06 10:15:37.076767
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005806620).
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 agm005806620
data_agm005806620
_cell_length_a 8.14894
_cell_length_b 8.14894
_cell_length_c 8.14894
_cell_angle_alpha 103.60896
_cell_angle_beta 113.16170
_cell_angle_gamma 111.80067
_cell_volume 413.27366
_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 0.53227 0.72029 0.81198 1.00000
Sc2 Sc 0.46773 0.27971 0.18802 1.00000
Sc3 Sc 0.09169 0.27971 0.81198 1.00000
Sc4 Sc 0.90831 0.72029 0.18802 1.00000
Sc5 Sc 0.79672 0.75387 0.55059 1.00000
Sc6 Sc 0.20328 0.24613 0.44941 1.00000
Sc7 Sc 0.20328 0.75387 0.95715 1.00000
Sc8 Sc 0.79672 0.24613 0.04285 1.00000
Sc9 Sc 0.70830 0.38719 0.67890 1.00000
Sc10 Sc 0.29170 0.61281 0.32110 1.00000
Sc11 Sc 0.29170 0.97060 0.67890 1.00000
Sc12 Sc 0.70830 0.02940 0.32110 1.00000
Al1 Al 0.50000 0.37422 0.87422 1.00000
Al2 Al 0.50000 0.62578 0.12578 1.00000
Al3 Al 0.64819 0.00000 0.64819 1.00000
Al4 Al 0.35181 1.00000 0.35181 1.00000
Tl1 Tl 0.00000 0.50000 0.50000 1.00000
Tl2 Tl 0.00000 0.00000 0.00000 1.00000
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