K2Sc3
Alexandria ALEXAlex-ID: agm005507494 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_595_spg43
Sc K
2023-03-20 06:53:33.573738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507494).
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 agm005507494
data_agm005507494
_cell_length_a 9.49420
_cell_length_b 9.14596
_cell_length_c 6.98347
_cell_angle_alpha 70.67270
_cell_angle_beta 65.37192
_cell_angle_gamma 43.95538
_cell_volume 382.15092
_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
K1 K 0.84706 0.25675 0.44947 1.00000
K2 K 0.44673 0.44947 0.25675 1.00000
K3 K 0.99325 0.40294 0.80327 1.00000
K4 K 0.80053 0.80327 0.40294 1.00000
Sc1 Sc 0.35412 0.83224 0.50771 1.00000
Sc2 Sc 0.30593 0.50771 0.83224 1.00000
Sc3 Sc 0.41776 0.89588 0.94407 1.00000
Sc4 Sc 0.74229 0.94407 0.89588 1.00000
Sc5 Sc 0.04617 0.95383 0.95383 1.00000
Sc6 Sc 0.29617 0.20383 0.20383 1.00000
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