Na4I3Br
Alexandria ALEXAlex-ID: agm006010093 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_13_spg13
NaI NaBr
2023-09-30 11:22:54.815838
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010093).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm006010093
data_agm006010093
_cell_length_a 7.83422
_cell_length_b 7.87426
_cell_length_c 9.06895
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.42874
_cell_volume 527.59435
_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
I1 I 0.75000 0.00000 0.37254 1.00000
I2 I 0.25000 0.00000 0.62746 1.00000
I3 I 0.75000 0.50000 0.62761 1.00000
I4 I 0.75000 0.50000 0.12353 1.00000
I5 I 0.25000 0.50000 0.37239 1.00000
I6 I 0.25000 0.50000 0.87647 1.00000
Na1 Na 0.99109 0.24548 0.63316 1.00000
Na2 Na 0.50310 0.23481 0.88368 1.00000
Na3 Na 0.49109 0.24548 0.36684 1.00000
Na4 Na 0.00310 0.23481 0.11632 1.00000
Na5 Na 0.99690 0.76519 0.88368 1.00000
Na6 Na 0.50891 0.75452 0.63316 1.00000
Na7 Na 0.49690 0.76519 0.11632 1.00000
Na8 Na 0.00891 0.75452 0.36684 1.00000
Br1 Br 0.75000 0.00000 0.87820 1.00000
Br2 Br 0.25000 0.00000 0.12180 1.00000
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