YI3
Alexandria ALEXAlex-ID: agm071256265 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_5242_spg214
YI3
2024-08-07 08:59:17.075025
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071256265).
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 agm071256265
data_agm071256265
_cell_length_a 14.34342
_cell_length_b 14.34342
_cell_length_c 14.34342
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2950.92443
_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 0.87230 0.87230 0.87230 1.00000
Y2 Y 0.62770 0.12770 0.37230 1.00000
Y3 Y 0.12770 0.37230 0.62770 1.00000
Y4 Y 0.37230 0.62770 0.12770 1.00000
Y5 Y 0.12230 0.62230 0.87770 1.00000
Y6 Y 0.37770 0.37770 0.37770 1.00000
Y7 Y 0.62230 0.87770 0.12230 1.00000
Y8 Y 0.87770 0.12230 0.62230 1.00000
I1 I 0.50401 0.25429 0.24467 1.00000
I2 I 0.99599 0.74571 0.74467 1.00000
I3 I 0.49599 0.75429 0.25533 1.00000
I4 I 0.00401 0.24571 0.75533 1.00000
I5 I 0.24467 0.50401 0.25429 1.00000
I6 I 0.74467 0.99599 0.74571 1.00000
I7 I 0.25533 0.49599 0.75429 1.00000
I8 I 0.75533 0.00401 0.24571 1.00000
I9 I 0.25429 0.24467 0.50401 1.00000
I10 I 0.74571 0.74467 0.99599 1.00000
I11 I 0.75429 0.25533 0.49599 1.00000
I12 I 0.24571 0.75533 0.00401 1.00000
I13 I 0.50429 0.25401 0.50533 1.00000
I14 I 0.99571 0.74599 0.00533 1.00000
I15 I 0.00429 0.24599 0.49467 1.00000
I16 I 0.49571 0.75401 0.99467 1.00000
I17 I 0.75401 0.99467 0.49571 1.00000
I18 I 0.24599 0.49467 0.00429 1.00000
I19 I 0.74599 0.00533 0.99571 1.00000
I20 I 0.25401 0.50533 0.50429 1.00000
I21 I 0.49467 0.00429 0.24599 1.00000
I22 I 0.99467 0.49571 0.75401 1.00000
I23 I 0.50533 0.50429 0.25401 1.00000
I24 I 0.00533 0.99571 0.74599 1.00000
