Ba2Sr4Zn
Alexandria ALEXAlex-ID: agm017178906 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2510_spg71
Ba2Zn Sr
2025-01-07 09:10:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017178906).
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}
}
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# CIF generated by HEAS from Alexandria entry agm017178906
data_agm017178906
_cell_length_a 19.94297
_cell_length_b 19.94297
_cell_length_c 19.94297
_cell_angle_alpha 167.86844
_cell_angle_beta 167.86844
_cell_angle_gamma 17.18898
_cell_volume 350.29202
_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 0.04893 0.04893 0.00000 1.00000
Ba2 Ba 0.95107 0.95107 0.00000 1.00000
Sr1 Sr 0.21109 0.21109 0.00000 1.00000
Sr2 Sr 0.78891 0.78891 0.00000 1.00000
Sr3 Sr 0.36674 0.36674 0.00000 1.00000
Sr4 Sr 0.63326 0.63326 0.00000 1.00000
Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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