H3I3N2
Alexandria ALEXAlex-ID: agm005290010 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_92_spg11
H4I3N IN4 I
2023-05-07 03:41:47.354754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290010).
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 agm005290010
data_agm005290010
_cell_length_a 7.72102
_cell_length_b 6.32496
_cell_length_c 7.58735
_cell_angle_alpha 81.45779
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 366.41893
_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
H1 H 0.64188 0.07429 0.26866 1.00000
H2 H 0.14188 0.92571 0.73134 1.00000
H3 H 0.35812 0.92571 0.73134 1.00000
H4 H 0.85812 0.07429 0.26866 1.00000
H5 H 0.25000 0.10702 0.82591 1.00000
H6 H 0.75000 0.89298 0.17409 1.00000
I1 I 0.25000 0.14590 0.25513 1.00000
I2 I 0.75000 0.85410 0.74487 1.00000
I3 I 0.25000 0.69247 0.08748 1.00000
I4 I 0.75000 0.30753 0.91252 1.00000
I5 I 0.50000 0.50000 0.50000 1.00000
I6 I 0.00000 0.50000 0.50000 1.00000
N1 N 0.75000 0.53973 0.66461 1.00000
N2 N 0.25000 0.46027 0.33539 1.00000
N3 N 0.75000 0.04842 0.19668 1.00000
N4 N 0.25000 0.95158 0.80332 1.00000
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