USiH2PbO7
Alexandria ALEXAlex-ID: agm005239256 · 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
ABCD2E7_134_spg14
UPbO4 H2O SiO2
2024-10-19 06:37:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239256).
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 agm005239256
data_agm005239256
_cell_length_a 6.91721
_cell_length_b 6.94143
_cell_length_c 13.38840
_cell_angle_alpha 76.38845
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 624.79290
_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
U1 U 0.72369 0.97757 0.32319 1.00000
U2 U 0.22369 0.02243 0.17681 1.00000
U3 U 0.27631 0.02243 0.67681 1.00000
U4 U 0.77631 0.97757 0.82319 1.00000
Si1 Si 0.79075 0.09662 0.57367 1.00000
Si2 Si 0.29075 0.90338 0.92633 1.00000
Si3 Si 0.20925 0.90338 0.42633 1.00000
Si4 Si 0.70925 0.09662 0.07367 1.00000
H1 H 0.51824 0.36141 0.37080 1.00000
H2 H 0.01824 0.63859 0.12920 1.00000
H3 H 0.48176 0.63859 0.62920 1.00000
H4 H 0.98176 0.36141 0.87080 1.00000
H5 H 0.48263 0.55874 0.40636 1.00000
H6 H 0.98263 0.44126 0.09364 1.00000
H7 H 0.51737 0.44126 0.59364 1.00000
H8 H 0.01737 0.55874 0.90636 1.00000
Pb1 Pb 0.05778 0.44546 0.37473 1.00000
Pb2 Pb 0.55778 0.55454 0.12527 1.00000
Pb3 Pb 0.94222 0.55454 0.62527 1.00000
Pb4 Pb 0.44222 0.44546 0.87473 1.00000
O1 O 0.59365 0.08850 0.64464 1.00000
O2 O 0.09365 0.91150 0.85536 1.00000
O3 O 0.40635 0.91150 0.35536 1.00000
O4 O 0.90635 0.08850 0.14464 1.00000
O5 O 0.68005 0.25144 0.29911 1.00000
O6 O 0.18005 0.74856 0.20089 1.00000
O7 O 0.31995 0.74856 0.70089 1.00000
O8 O 0.81995 0.25144 0.79911 1.00000
O9 O 0.94088 0.97712 0.66553 1.00000
O10 O 0.44088 0.02288 0.83447 1.00000
O11 O 0.05912 0.02288 0.33447 1.00000
O12 O 0.55912 0.97712 0.16553 1.00000
O13 O 0.86883 0.32241 0.52727 1.00000
O14 O 0.36883 0.67759 0.97273 1.00000
O15 O 0.13117 0.67759 0.47273 1.00000
O16 O 0.63117 0.32241 0.02727 1.00000
O17 O 0.76422 0.97065 0.48580 1.00000
O18 O 0.26422 0.02935 0.01420 1.00000
O19 O 0.23578 0.02935 0.51420 1.00000
O20 O 0.73578 0.97065 0.98580 1.00000
O21 O 0.77292 0.70872 0.33580 1.00000
O22 O 0.27292 0.29128 0.16420 1.00000
O23 O 0.22708 0.29128 0.66420 1.00000
O24 O 0.72708 0.70872 0.83580 1.00000
O25 O 0.42330 0.43155 0.40484 1.00000
O26 O 0.92330 0.56845 0.09516 1.00000
O27 O 0.57670 0.56845 0.59516 1.00000
O28 O 0.07670 0.43155 0.90484 1.00000
