Ni2I3Br
Alexandria ALEXAlex-ID: agm005688080 · 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
AB2C3_2179_spg12
NiI2 NiBr2
2023-08-23 03:53:58.656977
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688080).
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 agm005688080
data_agm005688080
_cell_length_a 3.89991
_cell_length_b 9.31507
_cell_length_c 10.89984
_cell_angle_alpha 92.76804
_cell_angle_beta 79.69446
_cell_angle_gamma 77.91672
_cell_volume 379.43346
_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
Ni1 Ni 0.87754 0.36502 0.87990 1.00000
Ni2 Ni 0.12246 0.63498 0.12010 1.00000
Ni3 Ni 0.62422 0.11950 0.63205 1.00000
Ni4 Ni 0.37578 0.88050 0.36795 1.00000
I1 I 0.06268 0.07326 0.80137 1.00000
I2 I 0.93732 0.92674 0.19863 1.00000
I3 I 0.69629 0.66051 0.94692 1.00000
I4 I 0.30371 0.33949 0.05308 1.00000
I5 I 0.81612 0.83148 0.53628 1.00000
I6 I 0.18388 0.16852 0.46372 1.00000
Br1 Br 0.44372 0.39110 0.72147 1.00000
Br2 Br 0.55628 0.60890 0.27853 1.00000
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