HgH4C2S2(O4F3)2
Alexandria ALEXAlex-ID: agm005223372 · 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
AB2C2D4E6F8_0_spg2
SOF2 HgF H6OF4 H3SO4F CO2 H4OF2
2024-10-05 03:15:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223372).
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 agm005223372
data_agm005223372
_cell_length_a 7.91068
_cell_length_b 8.04185
_cell_length_c 10.25658
_cell_angle_alpha 96.42355
_cell_angle_beta 99.48276
_cell_angle_gamma 95.52841
_cell_volume 635.13163
_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 0.71293 0.73953 0.50620 1.00000
Hg2 Hg 0.28707 0.26047 0.49380 1.00000
H1 H 0.43460 0.76638 0.32835 1.00000
H2 H 0.56540 0.23362 0.67165 1.00000
H3 H 0.55504 0.94488 0.34335 1.00000
H4 H 0.44496 0.05512 0.65665 1.00000
H5 H 0.82256 0.52748 0.67764 1.00000
H6 H 0.17744 0.47252 0.32236 1.00000
H7 H 0.98377 0.66692 0.67225 1.00000
H8 H 0.01623 0.33308 0.32775 1.00000
C1 C 0.56610 0.29492 0.13045 1.00000
C2 C 0.43390 0.70508 0.86955 1.00000
C3 C 0.01752 0.82670 0.15225 1.00000
C4 C 0.98248 0.17330 0.84775 1.00000
S1 S 0.62845 0.28890 0.31386 1.00000
S2 S 0.37155 0.71110 0.68614 1.00000
S3 S 0.09131 0.78562 0.32755 1.00000
S4 S 0.90869 0.21438 0.67245 1.00000
O1 O 0.55754 0.81931 0.33822 1.00000
O2 O 0.44246 0.18069 0.66178 1.00000
O3 O 0.85736 0.65071 0.67523 1.00000
O4 O 0.14264 0.34929 0.32477 1.00000
O5 O 0.81119 0.26936 0.33481 1.00000
O6 O 0.18881 0.73064 0.66519 1.00000
O7 O 0.51821 0.14129 0.33996 1.00000
O8 O 0.48179 0.85871 0.66004 1.00000
O9 O 0.57886 0.44575 0.37522 1.00000
O10 O 0.42114 0.55425 0.62478 1.00000
O11 O 0.23308 0.67862 0.31527 1.00000
O12 O 0.76692 0.32138 0.68473 1.00000
O13 O 0.94218 0.69029 0.36184 1.00000
O14 O 0.05782 0.30971 0.63816 1.00000
O15 O 0.14913 0.95091 0.40223 1.00000
O16 O 0.85087 0.04909 0.59777 1.00000
F1 F 0.59980 0.15213 0.06219 1.00000
F2 F 0.40020 0.84787 0.93781 1.00000
F3 F 0.65791 0.42805 0.09527 1.00000
F4 F 0.34209 0.57195 0.90473 1.00000
F5 F 0.39624 0.31005 0.09931 1.00000
F6 F 0.60376 0.68995 0.90069 1.00000
F7 F 0.14489 0.92126 0.11156 1.00000
F8 F 0.85511 0.07874 0.88844 1.00000
F9 F 0.97673 0.68017 0.06963 1.00000
F10 F 0.02327 0.31983 0.93037 1.00000
F11 F 0.87744 0.91088 0.14705 1.00000
F12 F 0.12256 0.08912 0.85295 1.00000
