HgH12C2(I2N3)2
Alexandria ALEXAlex-ID: agm005227981 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D6E12_15_spg2
HgH12C2(I2N3)2
2024-10-19 18:45:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227981).
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 agm005227981
data_agm005227981
_cell_length_a 9.24505
_cell_length_b 9.17982
_cell_length_c 13.37312
_cell_angle_alpha 106.89189
_cell_angle_beta 95.81968
_cell_angle_gamma 119.17170
_cell_volume 907.23500
_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 0.35115 0.12359 0.22918 1.00000
Hg2 Hg 0.64885 0.87641 0.77082 1.00000
H1 H 0.33648 0.69234 0.50013 1.00000
H2 H 0.66352 0.30766 0.49987 1.00000
H3 H 0.55402 0.35450 0.04597 1.00000
H4 H 0.44598 0.64550 0.95403 1.00000
H5 H 0.06736 0.23704 0.92567 1.00000
H6 H 0.93264 0.76296 0.07433 1.00000
H7 H 0.46938 0.76368 0.08894 1.00000
H8 H 0.53062 0.23632 0.91106 1.00000
H9 H 0.02020 0.29217 0.60704 1.00000
H10 H 0.97980 0.70783 0.39296 1.00000
H11 H 0.15051 0.60023 0.70842 1.00000
H12 H 0.84949 0.39977 0.29158 1.00000
H13 H 0.27431 0.61890 0.17775 1.00000
H14 H 0.72569 0.38110 0.82225 1.00000
H15 H 0.03724 0.70519 0.69834 1.00000
H16 H 0.96276 0.29481 0.30166 1.00000
H17 H 0.18905 0.83352 0.48280 1.00000
H18 H 0.81095 0.16648 0.51720 1.00000
H19 H 0.24040 0.46103 0.41949 1.00000
H20 H 0.75960 0.53897 0.58051 1.00000
H21 H 0.09162 0.39698 0.10311 1.00000
H22 H 0.90838 0.60301 0.89689 1.00000
H23 H 0.21742 0.34497 0.86044 1.00000
H24 H 0.78258 0.65503 0.13956 1.00000
C1 C 0.09655 0.56686 0.39406 1.00000
C2 C 0.90345 0.43314 0.60594 1.00000
C3 C 0.26253 0.50056 0.01911 1.00000
C4 C 0.73747 0.49944 0.98089 1.00000
I1 I 0.09086 0.08779 0.33434 1.00000
I2 I 0.90914 0.91221 0.66566 1.00000
I3 I 0.47649 0.02480 0.68581 1.00000
I4 I 0.52351 0.97520 0.31419 1.00000
I5 I 0.78234 0.05144 0.00199 1.00000
I6 I 0.21766 0.94856 0.99801 1.00000
I7 I 0.60812 0.50080 0.28202 1.00000
I8 I 0.39188 0.49920 0.71798 1.00000
N1 N 0.03570 0.58887 0.68447 1.00000
N2 N 0.96430 0.41113 0.31553 1.00000
N3 N 0.41174 0.64316 0.02386 1.00000
N4 N 0.58826 0.35684 0.97614 1.00000
N5 N 0.17283 0.35116 0.92706 1.00000
N6 N 0.82717 0.64884 0.07294 1.00000
N7 N 0.08762 0.71369 0.42580 1.00000
N8 N 0.91238 0.28631 0.57420 1.00000
N9 N 0.23883 0.57616 0.43801 1.00000
N10 N 0.76117 0.42384 0.56199 1.00000
N11 N 0.20395 0.50670 0.10673 1.00000
N12 N 0.79605 0.49330 0.89327 1.00000
