CuSe
Alexandria ALEXAlex-ID: agm070993482 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_11396_spg212
CuSe
2024-08-06 18:20:55.559164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070993482).
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 agm070993482
data_agm070993482
_cell_length_a 11.23098
_cell_length_b 11.23098
_cell_length_c 11.23098
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1416.61692
_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 0.60015 0.55407 0.85757 1.00000
Cu2 Cu 0.89985 0.44593 0.35757 1.00000
Cu3 Cu 0.39985 0.05407 0.64243 1.00000
Cu4 Cu 0.10015 0.94593 0.14243 1.00000
Cu5 Cu 0.85757 0.60015 0.55407 1.00000
Cu6 Cu 0.35757 0.89985 0.44593 1.00000
Cu7 Cu 0.64243 0.39985 0.05407 1.00000
Cu8 Cu 0.14243 0.10015 0.94593 1.00000
Cu9 Cu 0.55407 0.85757 0.60015 1.00000
Cu10 Cu 0.44593 0.35757 0.89985 1.00000
Cu11 Cu 0.05407 0.64243 0.39985 1.00000
Cu12 Cu 0.94593 0.14243 0.10015 1.00000
Cu13 Cu 0.80407 0.35015 0.89243 1.00000
Cu14 Cu 0.69593 0.64985 0.39243 1.00000
Cu15 Cu 0.30407 0.14985 0.10757 1.00000
Cu16 Cu 0.19593 0.85015 0.60757 1.00000
Cu17 Cu 0.85015 0.60757 0.19593 1.00000
Cu18 Cu 0.14985 0.10757 0.30407 1.00000
Cu19 Cu 0.64985 0.39243 0.69593 1.00000
Cu20 Cu 0.35015 0.89243 0.80407 1.00000
Cu21 Cu 0.10757 0.30407 0.14985 1.00000
Cu22 Cu 0.60757 0.19593 0.85015 1.00000
Cu23 Cu 0.89243 0.80407 0.35015 1.00000
Cu24 Cu 0.39243 0.69593 0.64985 1.00000
Se1 Se 0.56268 0.99512 0.75949 1.00000
Se2 Se 0.93732 0.00488 0.25949 1.00000
Se3 Se 0.43732 0.49512 0.74051 1.00000
Se4 Se 0.06268 0.50488 0.24051 1.00000
Se5 Se 0.75949 0.56268 0.99512 1.00000
Se6 Se 0.25949 0.93732 0.00488 1.00000
Se7 Se 0.74051 0.43732 0.49512 1.00000
Se8 Se 0.24051 0.06268 0.50488 1.00000
Se9 Se 0.99512 0.75949 0.56268 1.00000
Se10 Se 0.00488 0.25949 0.93732 1.00000
Se11 Se 0.49512 0.74051 0.43732 1.00000
Se12 Se 0.50488 0.24051 0.06268 1.00000
Se13 Se 0.24512 0.31268 0.99051 1.00000
Se14 Se 0.25488 0.68732 0.49051 1.00000
Se15 Se 0.74512 0.18732 0.00949 1.00000
Se16 Se 0.75488 0.81268 0.50949 1.00000
Se17 Se 0.81268 0.50949 0.75488 1.00000
Se18 Se 0.18732 0.00949 0.74512 1.00000
Se19 Se 0.68732 0.49051 0.25488 1.00000
Se20 Se 0.31268 0.99051 0.24512 1.00000
Se21 Se 0.00949 0.74512 0.18732 1.00000
Se22 Se 0.50949 0.75488 0.81268 1.00000
Se23 Se 0.99051 0.24512 0.31268 1.00000
Se24 Se 0.49051 0.25488 0.68732 1.00000
