YMgB14
Alexandria ALEXAlex-ID: agm005753836 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_1_spg74
YB12 MgB7 YB4
2023-07-18 13:57:09.231447
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753836).
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 agm005753836
data_agm005753836
_cell_length_a 5.93663
_cell_length_b 7.36401
_cell_length_c 7.36401
_cell_angle_alpha 68.19917
_cell_angle_beta 66.22890
_cell_angle_gamma 66.22889
_cell_volume 261.10625
_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 0.25000 0.39141 0.10859 1.00000
Y2 Y 0.75000 0.60859 0.89141 1.00000
Mg1 Mg 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
B1 B 0.66664 0.36369 0.30304 1.00000
B2 B 0.33336 0.63631 0.69696 1.00000
B3 B 0.16664 0.80304 0.86369 1.00000
B4 B 0.83336 0.19696 0.13631 1.00000
B5 B 0.13541 0.24006 0.48912 1.00000
B6 B 0.86459 0.75994 0.51088 1.00000
B7 B 0.63541 0.98912 0.74006 1.00000
B8 B 0.36459 0.01088 0.25994 1.00000
B9 B 0.08396 0.08648 0.74560 1.00000
B10 B 0.91604 0.91352 0.25440 1.00000
B11 B 0.58396 0.24560 0.58648 1.00000
B12 B 0.41604 0.75440 0.41352 1.00000
B13 B 0.72042 0.60034 0.27790 1.00000
B14 B 0.59866 0.39966 0.72210 1.00000
B15 B 0.22042 0.77790 0.10034 1.00000
B16 B 0.09866 0.22210 0.89966 1.00000
B17 B 0.27958 0.39966 0.72210 1.00000
B18 B 0.40134 0.60034 0.27790 1.00000
B19 B 0.77958 0.22210 0.89966 1.00000
B20 B 0.90134 0.77790 0.10034 1.00000
B21 B 0.32477 0.96938 0.87671 1.00000
B22 B 0.17085 0.03062 0.12329 1.00000
B23 B 0.82477 0.37671 0.46938 1.00000
B24 B 0.67085 0.62329 0.53062 1.00000
B25 B 0.67523 0.03062 0.12329 1.00000
B26 B 0.82915 0.96938 0.87671 1.00000
B27 B 0.17523 0.62329 0.53062 1.00000
B28 B 0.32915 0.37671 0.46938 1.00000
