YScI3
Alexandria ALEXAlex-ID: agm005907906 · 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
ABC3_5190_spg12
YI3 Sc
2023-07-05 17:51:02.650266
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005907906).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005907906
data_agm005907906
_cell_length_a 3.96135
_cell_length_b 10.04639
_cell_length_c 10.50364
_cell_angle_alpha 71.68067
_cell_angle_beta 79.13064
_cell_angle_gamma 78.62948
_cell_volume 385.42563
_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
Y1 Y 0.12672 0.01704 0.72953 1.00000
Y2 Y 0.87328 0.98296 0.27047 1.00000
Sc1 Sc 0.43761 0.16059 0.96418 1.00000
Sc2 Sc 0.56239 0.83941 0.03582 1.00000
I1 I 0.66585 0.17183 0.49647 1.00000
I2 I 0.33415 0.82817 0.50353 1.00000
I3 I 0.20498 0.70516 0.88488 1.00000
I4 I 0.79502 0.29484 0.11512 1.00000
I5 I 0.96368 0.31935 0.75329 1.00000
I6 I 0.03632 0.68065 0.24671 1.00000
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