NaZnBr3O5
Alexandria ALEXAlex-ID: agm005507032 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D5_69_spg146
NaBrO3 Br2O ZnO
2023-03-20 12:03:41.121105
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507032).
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 agm005507032
data_agm005507032
_cell_length_a 7.28052
_cell_length_b 7.28052
_cell_length_c 7.28052
_cell_angle_alpha 52.91596
_cell_angle_beta 52.91596
_cell_angle_gamma 52.91596
_cell_volume 227.55884
_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
Na1 Na 0.45593 0.45593 0.45593 1.00000
Zn1 Zn 0.00024 0.00024 0.00024 1.00000
Br1 Br 0.33352 0.61631 0.97972 1.00000
Br2 Br 0.61631 0.97972 0.33352 1.00000
Br3 Br 0.97972 0.33352 0.61631 1.00000
O1 O 0.13285 0.92190 0.34015 1.00000
O2 O 0.92190 0.34015 0.13285 1.00000
O3 O 0.34015 0.13285 0.92190 1.00000
O4 O 0.14881 0.14881 0.14881 1.00000
O5 O 0.71147 0.71147 0.71147 1.00000
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