Y2H7C
Alexandria ALEXAlex-ID: agm006196833 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_1005_spg6
H4C YH2 C
2023-11-09 21:17:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196833).
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 agm006196833
data_agm006196833
_cell_length_a 6.17551
_cell_length_b 7.12140
_cell_length_c 5.74806
_cell_angle_alpha 120.18126
_cell_angle_beta 54.59394
_cell_angle_gamma 150.18205
_cell_volume 102.45273
_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 0.50761 0.05540 0.72419 1.00000
Y2 Y 0.36686 0.55557 0.00358 1.00000
H1 H 0.15949 0.79557 0.22811 1.00000
H2 H 0.84722 0.05589 0.77003 1.00000
H3 H 0.79789 0.55571 0.69221 1.00000
H4 H 0.06488 0.05585 0.02331 1.00000
H5 H 0.24878 0.55566 0.44795 1.00000
H6 H 0.68189 0.56369 0.23286 1.00000
H7 H 0.66556 0.30774 0.22498 1.00000
C1 C 0.89222 0.55631 0.12094 1.00000
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