Y2ScH7
Alexandria ALEXAlex-ID: agm006196887 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_870_spg1
YH3 ScH2 YH2
2023-12-05 19:47:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196887).
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 agm006196887
data_agm006196887
_cell_length_a 6.13703
_cell_length_b 6.14690
_cell_length_c 5.04117
_cell_angle_alpha 114.34877
_cell_angle_beta 35.62584
_cell_angle_gamma 120.14552
_cell_volume 95.78807
_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 0.26186 0.18305 0.09491 1.00000
Y2 Y 0.58577 0.82874 0.09398 1.00000
H1 H 0.08402 0.83376 0.33220 1.00000
H2 H 0.09597 0.84170 0.85538 1.00000
H3 H 0.42318 0.50483 0.81008 1.00000
H4 H 0.75624 0.17867 0.33201 1.00000
H5 H 0.42192 0.50687 0.38506 1.00000
H6 H 0.75914 0.16887 0.85541 1.00000
H7 H 0.91966 0.50500 0.63018 1.00000
Sc1 Sc 0.92464 0.50589 0.07896 1.00000
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