Na(IO3)2
Alexandria ALEXAlex-ID: agm005662414 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3047_spg14
Na2O9 NaI3O8 NaIO3
2023-07-09 04:45:49.811570
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005662414).
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 agm005662414
data_agm005662414
_cell_length_a 5.37709
_cell_length_b 5.75299
_cell_length_c 14.84940
_cell_angle_alpha 51.28880
_cell_angle_beta 89.99998
_cell_angle_gamma 89.99999
_cell_volume 358.43981
_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 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
I1 I 0.22781 0.98806 0.25316 1.00000
I2 I 0.72781 0.51194 0.24684 1.00000
I3 I 0.27219 0.48806 0.75316 1.00000
I4 I 0.77219 0.01194 0.74684 1.00000
O1 O 0.43716 0.13411 0.81034 1.00000
O2 O 0.01553 0.11274 0.31574 1.00000
O3 O 0.13277 0.23059 0.10464 1.00000
O4 O 0.63277 0.26941 0.39536 1.00000
O5 O 0.51553 0.38726 0.18426 1.00000
O6 O 0.93716 0.36589 0.68966 1.00000
O7 O 0.56284 0.86589 0.18966 1.00000
O8 O 0.98447 0.88726 0.68426 1.00000
O9 O 0.86723 0.76941 0.89536 1.00000
O10 O 0.36723 0.73059 0.60464 1.00000
O11 O 0.48447 0.61274 0.81574 1.00000
O12 O 0.06284 0.63411 0.31034 1.00000
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