Na2I2Br7
Alexandria ALEXAlex-ID: agm003317907 · 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
A2B2C7_6_spg12
NaIBr4 IBr NaBr
2022-01-22 10:45:06.415980
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003317907).
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 agm003317907
data_agm003317907
_cell_length_a 7.38570
_cell_length_b 8.34847
_cell_length_c 8.34847
_cell_angle_alpha 103.50478
_cell_angle_beta 97.14847
_cell_angle_gamma 97.14847
_cell_volume 490.31077
_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 1.00000 0.31365 0.68635 1.00000
Na2 Na 0.00000 0.68635 0.31365 1.00000
I1 I 0.39436 0.24279 0.24279 1.00000
I2 I 0.60564 0.75721 0.75721 1.00000
Br1 Br 0.87952 0.94141 0.58599 1.00000
Br2 Br 0.12048 0.41401 0.05859 1.00000
Br3 Br 0.12048 0.05859 0.41401 1.00000
Br4 Br 0.87952 0.58599 0.94141 1.00000
Br5 Br 0.50000 0.00000 0.00000 1.00000
Br6 Br 0.20491 0.57374 0.57374 1.00000
Br7 Br 0.79509 0.42626 0.42626 1.00000
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