BaCaSn
Alexandria ALEXAlex-ID: agm003597752 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_5726_spg187
BaCaSn
2022-03-15 11:22:52.743988
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003597752).
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 agm003597752
data_agm003597752
_cell_length_a 5.62797
_cell_length_b 5.62813
_cell_length_c 9.88808
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99997
_cell_angle_gamma 60.00087
_cell_volume 271.24549
_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 0.15491 0.56069 0.02606 1.00000
Ba2 Ba 0.15495 0.56066 0.55207 1.00000
Ca1 Ca 0.82162 0.22727 0.78907 1.00000
Ca2 Ca 0.48818 0.89415 0.28907 1.00000
Sn1 Sn 0.82149 0.22751 0.13736 1.00000
Sn2 Sn 0.82149 0.22751 0.44077 1.00000
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