BaNa8O6
Alexandria ALEXAlex-ID: agm073010779 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_83_spg148
Na3O4 Na2O BaO
2024-10-06 23:53:50.677316
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073010779).
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 agm073010779
data_agm073010779
_cell_length_a 7.33050
_cell_length_b 7.33050
_cell_length_c 7.33050
_cell_angle_alpha 53.91018
_cell_angle_beta 53.91018
_cell_angle_gamma 53.91018
_cell_volume 238.90581
_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 0.00000 0.00000 0.00000 1.00000
Na1 Na 0.65443 0.65443 0.65443 1.00000
Na2 Na 0.34557 0.34557 0.34557 1.00000
Na3 Na 0.89910 0.22769 0.51586 1.00000
Na4 Na 0.22769 0.51586 0.89910 1.00000
Na5 Na 0.51586 0.89910 0.22769 1.00000
Na6 Na 0.10090 0.77231 0.48414 1.00000
Na7 Na 0.77231 0.48414 0.10090 1.00000
Na8 Na 0.48414 0.10090 0.77231 1.00000
O1 O 0.24430 0.90091 0.60450 1.00000
O2 O 0.90091 0.60450 0.24430 1.00000
O3 O 0.60450 0.24430 0.90091 1.00000
O4 O 0.75570 0.09909 0.39550 1.00000
O5 O 0.09909 0.39550 0.75570 1.00000
O6 O 0.39550 0.75570 0.09909 1.00000
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