V2H6Pb
Alexandria ALEXAlex-ID: agm070901313 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_5860_spg212
H6Pb VH2 Pb
2024-08-06 21:51:55.172074
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070901313).
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 agm070901313
data_agm070901313
_cell_length_a 6.78909
_cell_length_b 6.78909
_cell_length_c 6.78909
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 312.92149
_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
V1 V 0.98896 0.98896 0.98896 1.00000
V2 V 0.51104 0.01104 0.48896 1.00000
V3 V 0.01104 0.48896 0.51104 1.00000
V4 V 0.48896 0.51104 0.01104 1.00000
V5 V 0.23896 0.73896 0.76104 1.00000
V6 V 0.26104 0.26104 0.26104 1.00000
V7 V 0.73896 0.76104 0.23896 1.00000
V8 V 0.76104 0.23896 0.73896 1.00000
H1 H 0.70821 0.99765 0.65844 1.00000
H2 H 0.79179 0.00235 0.15844 1.00000
H3 H 0.29179 0.49765 0.84156 1.00000
H4 H 0.20821 0.50235 0.34156 1.00000
H5 H 0.65844 0.70821 0.99765 1.00000
H6 H 0.15844 0.79179 0.00235 1.00000
H7 H 0.84156 0.29179 0.49765 1.00000
H8 H 0.34156 0.20821 0.50235 1.00000
H9 H 0.99765 0.65844 0.70821 1.00000
H10 H 0.00235 0.15844 0.79179 1.00000
H11 H 0.49765 0.84156 0.29179 1.00000
H12 H 0.50235 0.34156 0.20821 1.00000
H13 H 0.24765 0.45821 0.09156 1.00000
H14 H 0.25235 0.54179 0.59156 1.00000
H15 H 0.74765 0.04179 0.90844 1.00000
H16 H 0.75235 0.95821 0.40844 1.00000
H17 H 0.95821 0.40844 0.75235 1.00000
H18 H 0.04179 0.90844 0.74765 1.00000
H19 H 0.54179 0.59156 0.25235 1.00000
H20 H 0.45821 0.09156 0.24765 1.00000
H21 H 0.90844 0.74765 0.04179 1.00000
H22 H 0.40844 0.75235 0.95821 1.00000
H23 H 0.09156 0.24765 0.45821 1.00000
H24 H 0.59156 0.25235 0.54179 1.00000
Pb1 Pb 0.62500 0.62500 0.62500 1.00000
Pb2 Pb 0.87500 0.37500 0.12500 1.00000
Pb3 Pb 0.37500 0.12500 0.87500 1.00000
Pb4 Pb 0.12500 0.87500 0.37500 1.00000
