YScH
Alexandria ALEXAlex-ID: agm005687425 · 空间群: Pca2_1 (#29)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_8295_spg29
Y Sc YH2
2023-06-17 16:06:43.271712
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687425).
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 agm005687425
data_agm005687425
_cell_length_a 5.50104
_cell_length_b 6.03092
_cell_length_c 7.09815
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 235.49056
_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 0.10560 0.92443 0.36538 1.00000
Y2 Y 0.60560 0.07557 0.63462 1.00000
Y3 Y 0.10560 0.42443 0.63462 1.00000
Y4 Y 0.60560 0.57557 0.36538 1.00000
Sc1 Sc 0.12239 0.41120 0.11212 1.00000
Sc2 Sc 0.62239 0.58880 0.88788 1.00000
Sc3 Sc 0.12239 0.91120 0.88788 1.00000
Sc4 Sc 0.62239 0.08880 0.11212 1.00000
H1 H 0.00101 0.09379 0.10919 1.00000
H2 H 0.50101 0.90621 0.89081 1.00000
H3 H 0.00101 0.59379 0.89081 1.00000
H4 H 0.50101 0.40621 0.10919 1.00000
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