Y7CI12
Alexandria ALEXAlex-ID: agm005805301 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_6_spg148
Y7CI12
2023-07-15 14:56:37.238039
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805301).
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 agm005805301
data_agm005805301
_cell_length_a 9.61037
_cell_length_b 9.61037
_cell_length_c 9.61037
_cell_angle_alpha 107.90904
_cell_angle_beta 107.90904
_cell_angle_gamma 107.90904
_cell_volume 720.09020
_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 0.96795 0.71431 0.90288 1.00000
Y2 Y 0.28569 0.09712 0.03205 1.00000
Y3 Y 0.09712 0.03205 0.28569 1.00000
Y4 Y 0.50000 0.50000 0.50000 1.00000
Y5 Y 0.90288 0.96795 0.71431 1.00000
Y6 Y 0.71431 0.90288 0.96795 1.00000
Y7 Y 0.03205 0.28569 0.09712 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
I1 I 0.92205 0.31029 0.77415 1.00000
I2 I 0.68971 0.22585 0.07795 1.00000
I3 I 0.46724 0.15107 0.38747 1.00000
I4 I 0.84893 0.61253 0.53276 1.00000
I5 I 0.22585 0.07795 0.68971 1.00000
I6 I 0.61253 0.53276 0.84893 1.00000
I7 I 0.38747 0.46724 0.15107 1.00000
I8 I 0.77415 0.92205 0.31029 1.00000
I9 I 0.15107 0.38747 0.46724 1.00000
I10 I 0.53276 0.84893 0.61253 1.00000
I11 I 0.31029 0.77415 0.92205 1.00000
I12 I 0.07795 0.68971 0.22585 1.00000
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