HgI2
Alexandria ALEXAlex-ID: agm005234656 · 空间群: I4_1/acd (#142)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_227_spg142
HgI2
2023-03-23 00:25:29.439196
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234656).
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 agm005234656
data_agm005234656
_cell_length_a 15.87011
_cell_length_b 15.87011
_cell_length_c 15.87011
_cell_angle_alpha 130.63438
_cell_angle_beta 130.63438
_cell_angle_gamma 72.39463
_cell_volume 2249.96979
_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 0.94886 0.18901 0.01323 1.00000
Hg2 Hg 0.43901 0.69886 0.51323 1.00000
Hg3 Hg 0.06436 0.05114 0.24015 1.00000
Hg4 Hg 0.31099 0.55114 0.98677 1.00000
Hg5 Hg 0.80114 0.06099 0.48677 1.00000
Hg6 Hg 0.93901 0.42578 0.74015 1.00000
Hg7 Hg 0.57422 0.31436 0.51323 1.00000
Hg8 Hg 0.68564 0.19886 0.25985 1.00000
Hg9 Hg 0.17578 0.93564 0.98677 1.00000
Hg10 Hg 0.67578 0.68901 0.24015 1.00000
Hg11 Hg 0.18564 0.92578 0.48677 1.00000
Hg12 Hg 0.44886 0.43564 0.75985 1.00000
Hg13 Hg 0.07422 0.56099 0.25985 1.00000
Hg14 Hg 0.56436 0.32422 0.01323 1.00000
Hg15 Hg 0.30114 0.81436 0.74015 1.00000
Hg16 Hg 0.81099 0.82422 0.75985 1.00000
I1 I 0.62500 0.63133 0.50633 1.00000
I2 I 0.86867 0.87500 0.49367 1.00000
I3 I 0.49754 0.26300 0.26006 1.00000
I4 I 0.86905 0.86905 0.00000 1.00000
I5 I 0.62500 0.13133 0.00633 1.00000
I6 I 0.38133 0.37500 0.50633 1.00000
I7 I 0.50294 0.76300 0.76546 1.00000
I8 I 0.74706 0.01251 0.76006 1.00000
I9 I 0.38095 0.88095 0.50000 1.00000
I10 I 0.75246 0.51251 0.26546 1.00000
I11 I 0.23700 0.00246 0.73994 1.00000
I12 I 0.88095 0.38095 0.50000 1.00000
I13 I 0.12500 0.61867 0.99367 1.00000
I14 I 0.36867 0.87500 0.99367 1.00000
I15 I 0.00294 0.23749 0.73994 1.00000
I16 I 0.76251 0.50246 0.76546 1.00000
I17 I 0.61905 0.11905 0.50000 1.00000
I18 I 0.25246 0.98700 0.23994 1.00000
I19 I 0.12500 0.11867 0.49367 1.00000
I20 I 0.24706 0.48700 0.73454 1.00000
I21 I 0.26251 0.49706 0.26006 1.00000
I22 I 0.11905 0.61905 0.50000 1.00000
I23 I 0.01300 0.25294 0.26546 1.00000
I24 I 0.13095 0.13095 0.00000 1.00000
I25 I 0.51300 0.24754 0.76006 1.00000
I26 I 0.73700 0.99706 0.23454 1.00000
I27 I 0.36905 0.36905 0.00000 1.00000
I28 I 0.48749 0.75294 0.23994 1.00000
I29 I 0.98749 0.74754 0.73454 1.00000
I30 I 0.88133 0.37500 0.00633 1.00000
I31 I 0.63095 0.63095 0.00000 1.00000
I32 I 0.99754 0.73749 0.23454 1.00000
