YPbSeO5
Alexandria ALEXAlex-ID: agm005064151 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5_28_spg15
PbSeO4 PbSeO3 Y2O3
2022-07-13 04:28:25.344669
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005064151).
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 agm005064151
data_agm005064151
_cell_length_a 6.26059
_cell_length_b 6.26059
_cell_length_c 8.24059
_cell_angle_alpha 107.67564
_cell_angle_beta 107.67564
_cell_angle_gamma 104.64088
_cell_volume 271.22073
_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
Y1 Y 0.00000 0.00000 0.50000 1.00000
Y2 Y 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.29594 0.70406 0.25000 1.00000
Pb2 Pb 0.70406 0.29594 0.75000 1.00000
Se1 Se 0.69842 0.30158 0.25000 1.00000
Se2 Se 0.30158 0.69842 0.75000 1.00000
O1 O 0.07297 0.92703 0.25000 1.00000
O2 O 0.92703 0.07297 0.75000 1.00000
O3 O 0.88500 0.33286 0.10323 1.00000
O4 O 0.11500 0.66714 0.89677 1.00000
O5 O 0.66714 0.11500 0.39677 1.00000
O6 O 0.33286 0.88500 0.60323 1.00000
O7 O 0.77274 0.59023 0.40280 1.00000
O8 O 0.22726 0.40977 0.59720 1.00000
O9 O 0.40977 0.22726 0.09720 1.00000
O10 O 0.59023 0.77274 0.90280 1.00000
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