Cu6Pb2Se6N2O27
Alexandria ALEXAlex-ID: agm003249079 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C6D6E27_0_spg1
CuSeO3 Pb(NO3)2 CuSeO4 PbSeO4 CuO
2021-12-21 01:24:12.108845
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003249079).
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 agm003249079
data_agm003249079
_cell_length_a 8.10832
_cell_length_b 9.48124
_cell_length_c 9.25464
_cell_angle_alpha 69.04383
_cell_angle_beta 70.23831
_cell_angle_gamma 80.11816
_cell_volume 624.23830
_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
Cu1 Cu 0.55257 0.96909 0.65639 1.00000
Cu2 Cu 0.44680 0.02691 0.34740 1.00000
Cu3 Cu 0.63499 0.09844 0.90872 1.00000
Cu4 Cu 0.36499 0.89858 0.09444 1.00000
Cu5 Cu 0.00056 0.49875 0.50132 1.00000
Cu6 Cu 0.00013 0.99871 0.00139 1.00000
Pb1 Pb 0.52685 0.54745 0.72627 1.00000
Pb2 Pb 0.47376 0.44920 0.27651 1.00000
Se1 Se 0.73952 0.75709 0.91942 1.00000
Se2 Se 0.26060 0.23982 0.08385 1.00000
Se3 Se 0.83298 0.83477 0.39506 1.00000
Se4 Se 0.16702 0.16235 0.60790 1.00000
Se5 Se 0.87357 0.35100 0.89314 1.00000
Se6 Se 0.12691 0.64605 0.10960 1.00000
N1 N 0.16887 0.75483 0.61095 1.00000
N2 N 0.83140 0.24136 0.39217 1.00000
O1 O 0.50835 0.95951 0.17501 1.00000
O2 O 0.49160 0.03723 0.82828 1.00000
O3 O 0.25203 0.75114 0.70737 1.00000
O4 O 0.74809 0.24529 0.29574 1.00000
O5 O 0.79960 0.16188 0.98587 1.00000
O6 O 0.20063 0.83527 0.01687 1.00000
O7 O 0.15757 0.61565 0.29845 1.00000
O8 O 0.84341 0.38143 0.70408 1.00000
O9 O 0.67515 0.78808 0.74810 1.00000
O10 O 0.32518 0.20849 0.25511 1.00000
O11 O 0.80818 0.13714 0.52758 1.00000
O12 O 0.19200 0.85897 0.47546 1.00000
O13 O 0.79907 0.64135 0.47402 1.00000
O14 O 0.20173 0.35562 0.52865 1.00000
O15 O 0.06032 0.65499 0.65342 1.00000
O16 O 0.94014 0.34102 0.34973 1.00000
O17 O 0.85244 0.86374 0.19712 1.00000
O18 O 0.14779 0.13354 0.80577 1.00000
O19 O 0.70054 0.45796 0.96832 1.00000
O20 O 0.29981 0.53909 0.03427 1.00000
O21 O 0.60526 0.89497 0.46799 1.00000
O22 O 0.39441 0.10113 0.53551 1.00000
O23 O 0.19432 0.06147 0.12100 1.00000
O24 O 0.80560 0.93554 0.88215 1.00000
O25 O 0.54218 0.73176 0.07653 1.00000
O26 O 0.45786 0.26512 0.92659 1.00000
O27 O 0.50021 0.49822 0.50147 1.00000
