Na3I2Br
Alexandria ALEXAlex-ID: agm034107807 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
NaI NaBr
2025-02-07 09:53:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034107807).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm034107807
data_agm034107807
_cell_length_a 14.96292
_cell_length_b 14.26743
_cell_length_c 7.79716
_cell_angle_alpha 79.52074
_cell_angle_beta 69.65493
_cell_angle_gamma 30.82432
_cell_volume 775.77823
_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 0.66366 0.16312 0.85063 1.00000
Na2 Na 0.16312 0.66366 0.32259 1.00000
Na3 Na 0.58634 0.08688 0.39937 1.00000
Na4 Na 0.08688 0.58634 0.92741 1.00000
Na5 Na 0.48523 0.01477 0.01477 1.00000
Na6 Na 0.01477 0.48523 0.48523 1.00000
Na7 Na 0.92741 0.39937 0.08688 1.00000
Na8 Na 0.39937 0.92741 0.58634 1.00000
Na9 Na 0.32259 0.85063 0.16312 1.00000
Na10 Na 0.85063 0.32259 0.66366 1.00000
Na11 Na 0.76477 0.23523 0.23523 1.00000
Na12 Na 0.23523 0.76477 0.76477 1.00000
I1 I 0.00008 0.00008 0.49992 1.00000
I2 I 0.41711 0.41711 0.58289 1.00000
I3 I 0.83289 0.83289 0.66711 1.00000
I4 I 0.24992 0.24992 0.75008 1.00000
I5 I 0.75008 0.75008 0.24992 1.00000
I6 I 0.66711 0.66711 0.83289 1.00000
I7 I 0.58289 0.58289 0.41711 1.00000
I8 I 0.49992 0.49992 0.00008 1.00000
Br1 Br 0.91684 0.91684 0.08316 1.00000
Br2 Br 0.33316 0.33316 0.16684 1.00000
Br3 Br 0.16684 0.16684 0.33316 1.00000
Br4 Br 0.08316 0.08316 0.91684 1.00000
