Cd2SeBr2O3
Alexandria ALEXAlex-ID: agm011438457 · 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
AB2C2D3_18_spg14
CdSeO3 CdBr2
2025-02-26 14:25:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011438457).
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 agm011438457
data_agm011438457
_cell_length_a 8.55119
_cell_length_b 11.37415
_cell_length_c 8.69488
_cell_angle_alpha 90.00000
_cell_angle_beta 100.88506
_cell_angle_gamma 90.00000
_cell_volume 830.47107
_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
Cd1 Cd 0.40418 0.02233 0.21913 1.00000
Cd2 Cd 0.37722 0.28755 0.91430 1.00000
Cd3 Cd 0.09582 0.52233 0.78087 1.00000
Cd4 Cd 0.12278 0.78755 0.08570 1.00000
Cd5 Cd 0.59582 0.97767 0.78087 1.00000
Cd6 Cd 0.62278 0.71245 0.08570 1.00000
Cd7 Cd 0.87722 0.21245 0.91430 1.00000
Cd8 Cd 0.90418 0.47767 0.21913 1.00000
Se1 Se 0.80237 0.95916 0.17072 1.00000
Se2 Se 0.30237 0.54084 0.17072 1.00000
Se3 Se 0.69763 0.45916 0.82928 1.00000
Se4 Se 0.19763 0.04084 0.82928 1.00000
Br1 Br 0.99085 0.26118 0.23059 1.00000
Br2 Br 0.49085 0.23882 0.23059 1.00000
Br3 Br 0.26031 0.39594 0.62017 1.00000
Br4 Br 0.23969 0.89594 0.37983 1.00000
Br5 Br 0.00915 0.73882 0.76941 1.00000
Br6 Br 0.73969 0.60406 0.37983 1.00000
Br7 Br 0.50915 0.76118 0.76941 1.00000
Br8 Br 0.76031 0.10406 0.62017 1.00000
O1 O 0.77175 0.03782 0.99588 1.00000
O2 O 0.36556 0.67592 0.11375 1.00000
O3 O 0.38911 0.08984 0.82312 1.00000
O4 O 0.22825 0.96218 0.00412 1.00000
O5 O 0.88911 0.41016 0.82312 1.00000
O6 O 0.72825 0.53782 0.00412 1.00000
O7 O 0.27175 0.46218 0.99588 1.00000
O8 O 0.63444 0.32408 0.88625 1.00000
O9 O 0.11089 0.58984 0.17688 1.00000
O10 O 0.13444 0.17592 0.88625 1.00000
O11 O 0.61089 0.91016 0.17688 1.00000
O12 O 0.86556 0.82408 0.11375 1.00000
