BaY6CoI12
Alexandria ALEXAlex-ID: agm022166273 · 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
ABC6D12_1_spg148
Y7CoI12 Y12Co2I17 Y2Co2I BaI2
2024-08-25 21:20:14.442989
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022166273).
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 agm022166273
data_agm022166273
_cell_length_a 9.81037
_cell_length_b 9.81037
_cell_length_c 9.81037
_cell_angle_alpha 105.39117
_cell_angle_beta 105.39117
_cell_angle_gamma 105.39117
_cell_volume 818.38792
_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
Ba1 Ba 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.28408 0.08668 0.01304 1.00000
Y2 Y 0.98696 0.71592 0.91332 1.00000
Y3 Y 0.71592 0.91332 0.98696 1.00000
Y4 Y 0.91332 0.98696 0.71592 1.00000
Y5 Y 0.08668 0.01304 0.28408 1.00000
Y6 Y 0.01304 0.28408 0.08668 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
I1 I 0.88171 0.64667 0.56484 1.00000
I2 I 0.92411 0.32574 0.77749 1.00000
I3 I 0.32574 0.77749 0.92411 1.00000
I4 I 0.77749 0.92411 0.32574 1.00000
I5 I 0.35333 0.43516 0.11829 1.00000
I6 I 0.56484 0.88171 0.64667 1.00000
I7 I 0.22251 0.07589 0.67426 1.00000
I8 I 0.67426 0.22251 0.07589 1.00000
I9 I 0.07589 0.67426 0.22251 1.00000
I10 I 0.43516 0.11829 0.35333 1.00000
I11 I 0.11829 0.35333 0.43516 1.00000
I12 I 0.64667 0.56484 0.88171 1.00000
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