CaAc7Y4
Alexandria ALEXAlex-ID: agm006087203 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_181_spg2
Ca Ac Y
2023-08-13 05:05:29.730356
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006087203).
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 agm006087203
data_agm006087203
_cell_length_a 7.73327
_cell_length_b 10.26758
_cell_length_c 9.56775
_cell_angle_alpha 80.86663
_cell_angle_beta 89.30790
_cell_angle_gamma 40.92654
_cell_volume 484.48268
_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 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.75507 0.50323 0.00850 1.00000
Ac2 Ac 0.24493 0.49677 0.99150 1.00000
Ac3 Ac 0.97107 0.28417 0.65941 1.00000
Ac4 Ac 0.02893 0.71583 0.34059 1.00000
Ac5 Ac 0.22346 0.77680 0.66254 1.00000
Ac6 Ac 0.50000 0.00000 0.00000 1.00000
Ac7 Ac 0.77654 0.22320 0.33746 1.00000
Y1 Y 0.53673 0.72304 0.33890 1.00000
Y2 Y 0.46327 0.27696 0.66110 1.00000
Y3 Y 0.71737 0.78189 0.66311 1.00000
Y4 Y 0.28263 0.21811 0.33689 1.00000
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