BaY2Ag3
Alexandria ALEXAlex-ID: agm017185044 · 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
AB2C3_1815_spg15
YAg BaAg
2025-04-14 14:29:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017185044).
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 agm017185044
data_agm017185044
_cell_length_a 6.40154
_cell_length_b 7.71374
_cell_length_c 8.25630
_cell_angle_alpha 71.75638
_cell_angle_beta 63.61598
_cell_angle_gamma 71.27519
_cell_volume 338.84794
_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 0.50456 0.22075 0.57178 1.00000
Ba2 Ba 0.49544 0.77925 0.42822 1.00000
Y1 Y 0.81061 0.44788 0.77671 1.00000
Y2 Y 0.89311 0.88958 0.88048 1.00000
Y3 Y 0.10689 0.11042 0.11952 1.00000
Y4 Y 0.18939 0.55212 0.22329 1.00000
Ag1 Ag 0.93496 0.82105 0.51394 1.00000
Ag2 Ag 0.06504 0.17895 0.48606 1.00000
Ag3 Ag 0.43609 0.80760 0.87455 1.00000
Ag4 Ag 0.75572 0.49824 0.13455 1.00000
Ag5 Ag 0.24428 0.50176 0.86545 1.00000
Ag6 Ag 0.56391 0.19240 0.12545 1.00000
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