HgP2(H4O5)2
Alexandria ALEXAlex-ID: agm006709261 · 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
AB2C8D10_2_spg14
HgP2(H4O5)2
2025-01-20 23:52:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006709261).
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 agm006709261
data_agm006709261
_cell_length_a 5.53433
_cell_length_b 10.73631
_cell_length_c 8.94653
_cell_angle_alpha 90.00000
_cell_angle_beta 125.01041
_cell_angle_gamma 90.00000
_cell_volume 435.39530
_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 0.00000 0.50000 0.50000 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
P1 P 0.07928 0.28189 0.82771 1.00000
P2 P 0.07928 0.21811 0.32771 1.00000
P3 P 0.92072 0.71811 0.17229 1.00000
P4 P 0.92072 0.78189 0.67229 1.00000
H1 H 0.36064 0.42119 0.30403 1.00000
H2 H 0.36064 0.07881 0.80403 1.00000
H3 H 0.63936 0.57881 0.69597 1.00000
H4 H 0.63936 0.92119 0.19597 1.00000
H5 H 0.36935 0.54697 0.21250 1.00000
H6 H 0.36935 0.95303 0.71250 1.00000
H7 H 0.63065 0.45303 0.78750 1.00000
H8 H 0.63065 0.04697 0.28750 1.00000
H9 H 0.39919 0.39777 0.07274 1.00000
H10 H 0.39919 0.10223 0.57274 1.00000
H11 H 0.60081 0.60223 0.92726 1.00000
H12 H 0.60081 0.89777 0.42726 1.00000
H13 H 0.87259 0.27022 0.97825 1.00000
H14 H 0.87259 0.22978 0.47825 1.00000
H15 H 0.12741 0.72978 0.02175 1.00000
H16 H 0.12741 0.77022 0.52175 1.00000
O1 O 0.95365 0.31893 0.63036 1.00000
O2 O 0.95365 0.18107 0.13036 1.00000
O3 O 0.04635 0.68107 0.36964 1.00000
O4 O 0.04635 0.81893 0.86964 1.00000
O5 O 0.15171 0.14278 0.86226 1.00000
O6 O 0.15171 0.35722 0.36226 1.00000
O7 O 0.84829 0.85722 0.13774 1.00000
O8 O 0.84829 0.64278 0.63774 1.00000
O9 O 0.35971 0.36546 0.95374 1.00000
O10 O 0.35971 0.13454 0.45374 1.00000
O11 O 0.64029 0.63454 0.04626 1.00000
O12 O 0.64029 0.86546 0.54626 1.00000
O13 O 0.84131 0.31723 0.86721 1.00000
O14 O 0.84131 0.18277 0.36721 1.00000
O15 O 0.15869 0.68277 0.13279 1.00000
O16 O 0.15869 0.81723 0.63279 1.00000
O17 O 0.46461 0.46359 0.25503 1.00000
O18 O 0.46461 0.03641 0.75503 1.00000
O19 O 0.53539 0.53641 0.74497 1.00000
O20 O 0.53539 0.96359 0.24497 1.00000
