Hg2Mo2P7
Alexandria ALEXAlex-ID: agm006209656 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_169_spg13
MoP4 MoP2 Hg
2023-11-06 04:01:36.857900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006209656).
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 agm006209656
data_agm006209656
_cell_length_a 4.81857
_cell_length_b 6.66935
_cell_length_c 15.03590
_cell_angle_alpha 94.40160
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 481.77956
_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
P1 P 0.98045 0.08413 0.66305 1.00000
P2 P 0.98045 0.41587 0.83695 1.00000
P3 P 0.01955 0.91587 0.33695 1.00000
P4 P 0.01955 0.58413 0.16305 1.00000
P5 P 0.85393 0.94524 0.95365 1.00000
P6 P 0.85393 0.55476 0.54635 1.00000
P7 P 0.14607 0.05476 0.04635 1.00000
P8 P 0.14607 0.44524 0.45365 1.00000
P9 P 0.25562 0.12374 0.79426 1.00000
P10 P 0.25562 0.37626 0.70574 1.00000
P11 P 0.74438 0.87626 0.20574 1.00000
P12 P 0.74438 0.62374 0.29426 1.00000
P13 P 0.68530 0.75000 0.75000 1.00000
P14 P 0.31470 0.25000 0.25000 1.00000
Mo1 Mo 0.74697 0.06998 0.80908 1.00000
Mo2 Mo 0.74697 0.43002 0.69092 1.00000
Mo3 Mo 0.25303 0.93002 0.19092 1.00000
Mo4 Mo 0.25303 0.56998 0.30908 1.00000
Hg1 Hg 0.48650 0.19989 0.52940 1.00000
Hg2 Hg 0.48650 0.30011 0.97060 1.00000
Hg3 Hg 0.51350 0.80011 0.47060 1.00000
Hg4 Hg 0.51350 0.69989 0.02940 1.00000
