CaY(ScIn2)2
Alexandria ALEXAlex-ID: agm032575209 · 空间群: Pmm2 (#25)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_54_spg6
Ca2YIn3 YIn ScIn
2025-06-30 20:36:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm032575209).
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 agm032575209
data_agm032575209
_cell_length_a 3.63100
_cell_length_b 7.36366
_cell_length_c 7.45123
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99080
_cell_angle_gamma 90.00000
_cell_volume 199.22694
_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
Ca1 Ca 0.74088 0.00000 0.15994 1.00000
Y1 Y 0.74138 0.50000 0.17226 1.00000
Sc1 Sc 0.74120 0.00000 0.67302 1.00000
Sc2 Sc 0.74109 0.50000 0.65859 1.00000
In1 In 0.24107 0.75583 0.43618 1.00000
In2 In 0.24105 0.25864 0.89620 1.00000
In3 In 0.24107 0.24417 0.43618 1.00000
In4 In 0.24105 0.74136 0.89620 1.00000
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