Ba5Na2Sr5
Alexandria ALEXAlex-ID: agm003374433 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C5_74_spg12
BaNa Sr Ba15Sr
2022-02-08 20:17:48.239334
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003374433).
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 agm003374433
data_agm003374433
_cell_length_a 6.64602
_cell_length_b 8.39431
_cell_length_c 20.29240
_cell_angle_alpha 134.25174
_cell_angle_beta 90.00000
_cell_angle_gamma 113.31991
_cell_volume 675.79964
_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 0.50000 0.00000 0.50000 1.00000
Ba2 Ba 0.68617 0.37233 0.01615 1.00000
Ba3 Ba 0.73621 0.47241 0.25283 1.00000
Ba4 Ba 0.26379 0.52759 0.74717 1.00000
Ba5 Ba 0.31383 0.62767 0.98385 1.00000
Na1 Na 0.92072 0.84144 0.75664 1.00000
Na2 Na 0.07928 0.15856 0.24336 1.00000
Sr1 Sr 0.15185 0.30369 0.47518 1.00000
Sr2 Sr 0.56858 0.13715 0.74856 1.00000
Sr3 Sr 0.43142 0.86285 0.25144 1.00000
Sr4 Sr 0.84815 0.69631 0.52482 1.00000
Sr5 Sr 0.00000 0.00000 0.00000 1.00000
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