ZrCuSe2ClO6
Alexandria ALEXAlex-ID: agm010897459 · 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
ABCD2E6_21_spg14
Zr(SeO3)2 Cu3Cl4 CuSe CuO ZrO2
2025-03-25 03:16:39.622086
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010897459).
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 agm010897459
data_agm010897459
_cell_length_a 5.27191
_cell_length_b 15.51525
_cell_length_c 9.18314
_cell_angle_alpha 90.00000
_cell_angle_beta 93.63381
_cell_angle_gamma 90.00000
_cell_volume 749.62473
_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
Zr1 Zr 0.74979 0.91241 0.02805 1.00000
Zr2 Zr 0.25021 0.08759 0.97195 1.00000
Zr3 Zr 0.25021 0.41241 0.47195 1.00000
Zr4 Zr 0.74979 0.58759 0.52805 1.00000
Cu1 Cu 0.15474 0.29686 0.07092 1.00000
Cu2 Cu 0.84526 0.79686 0.42908 1.00000
Cu3 Cu 0.84526 0.70314 0.92908 1.00000
Cu4 Cu 0.15474 0.20314 0.57092 1.00000
Se1 Se 0.18430 0.62991 0.30614 1.00000
Se2 Se 0.67196 0.41418 0.24484 1.00000
Se3 Se 0.18430 0.87009 0.80614 1.00000
Se4 Se 0.81570 0.12991 0.19386 1.00000
Se5 Se 0.81570 0.37009 0.69386 1.00000
Se6 Se 0.67196 0.08582 0.74484 1.00000
Se7 Se 0.32804 0.91418 0.25516 1.00000
Se8 Se 0.32804 0.58582 0.75516 1.00000
Cl1 Cl 0.76766 0.91028 0.54585 1.00000
Cl2 Cl 0.76766 0.58972 0.04585 1.00000
Cl3 Cl 0.23234 0.08972 0.45415 1.00000
Cl4 Cl 0.23234 0.41028 0.95415 1.00000
O1 O 0.07200 0.63426 0.66342 1.00000
O2 O 0.42808 0.99217 0.12740 1.00000
O3 O 0.07429 0.53324 0.38351 1.00000
O4 O 0.43329 0.65932 0.42333 1.00000
O5 O 0.92800 0.36574 0.33658 1.00000
O6 O 0.07895 0.31752 0.62087 1.00000
O7 O 0.07200 0.86574 0.16342 1.00000
O8 O 0.41741 0.34913 0.28585 1.00000
O9 O 0.57192 0.49217 0.37260 1.00000
O10 O 0.56671 0.15932 0.07667 1.00000
O11 O 0.58259 0.84913 0.21415 1.00000
O12 O 0.07895 0.18248 0.12087 1.00000
O13 O 0.58259 0.65087 0.71415 1.00000
O14 O 0.57192 0.00783 0.87260 1.00000
O15 O 0.92105 0.81752 0.87913 1.00000
O16 O 0.92571 0.03324 0.11649 1.00000
O17 O 0.92800 0.13426 0.83658 1.00000
O18 O 0.42808 0.50783 0.62740 1.00000
O19 O 0.92571 0.46676 0.61649 1.00000
O20 O 0.56671 0.34068 0.57667 1.00000
O21 O 0.92105 0.68248 0.37913 1.00000
O22 O 0.41741 0.15087 0.78585 1.00000
O23 O 0.43329 0.84068 0.92333 1.00000
O24 O 0.07429 0.96676 0.88351 1.00000
