HgI3N
Alexandria ALEXAlex-ID: agm005252437 · 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
ABC3_2132_spg14
HgI2 IN4 I
2024-10-06 14:22:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252437).
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 agm005252437
data_agm005252437
_cell_length_a 8.78510
_cell_length_b 9.46915
_cell_length_c 13.25612
_cell_angle_alpha 90.00000
_cell_angle_beta 93.21841
_cell_angle_gamma 90.00000
_cell_volume 1101.00379
_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
Hg1 Hg 0.57265 0.64628 0.37536 1.00000
Hg2 Hg 0.07265 0.85372 0.87536 1.00000
Hg3 Hg 0.42735 0.35372 0.62464 1.00000
Hg4 Hg 0.92735 0.14628 0.12464 1.00000
I1 I 0.47720 0.31819 0.15938 1.00000
I2 I 0.97720 0.18181 0.65938 1.00000
I3 I 0.52280 0.68181 0.84062 1.00000
I4 I 0.02280 0.81819 0.34062 1.00000
I5 I 0.74358 0.46695 0.48606 1.00000
I6 I 0.24358 0.03305 0.98606 1.00000
I7 I 0.25642 0.53305 0.51394 1.00000
I8 I 0.75642 0.96695 0.01394 1.00000
I9 I 0.40699 0.80118 0.24430 1.00000
I10 I 0.90699 0.69882 0.74430 1.00000
I11 I 0.59301 0.19882 0.75570 1.00000
I12 I 0.09301 0.30118 0.25570 1.00000
N1 N 0.31471 0.66806 0.88571 1.00000
N2 N 0.81471 0.83194 0.38571 1.00000
N3 N 0.68529 0.33194 0.11429 1.00000
N4 N 0.18529 0.16806 0.61429 1.00000
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