FeCo8Cu3Se16
Alexandria ALEXAlex-ID: agm021003346 · 空间群: P-4m2 (#115)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8D16_3_spg115
Co9Cu3Se16 FeSe2 Co2CuSe4 FeCoSe2
2024-11-01 18:38:40.324057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021003346).
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 agm021003346
data_agm021003346
_cell_length_a 7.09033
_cell_length_b 7.09033
_cell_length_c 10.00784
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 503.12202
_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
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Co1 Co 0.75063 0.00000 0.62521 1.00000
Co2 Co 0.25081 0.50000 0.12430 1.00000
Co3 Co 0.24937 0.00000 0.62521 1.00000
Co4 Co 0.74919 0.50000 0.12430 1.00000
Co5 Co 0.50000 0.74919 0.87570 1.00000
Co6 Co 0.00000 0.24937 0.37479 1.00000
Co7 Co 0.00000 0.75063 0.37479 1.00000
Co8 Co 0.50000 0.25081 0.87570 1.00000
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.00000 0.50000 0.74912 1.00000
Cu3 Cu 0.50000 0.00000 0.25088 1.00000
Se1 Se 0.27107 0.00000 0.86570 1.00000
Se2 Se 0.77597 0.50000 0.36174 1.00000
Se3 Se 0.72893 0.00000 0.86570 1.00000
Se4 Se 0.22403 0.50000 0.36174 1.00000
Se5 Se 0.00000 0.72893 0.13430 1.00000
Se6 Se 0.50000 0.22403 0.63826 1.00000
Se7 Se 0.00000 0.27107 0.13430 1.00000
Se8 Se 0.50000 0.77597 0.63826 1.00000
Se9 Se 0.72367 0.50000 0.88744 1.00000
Se10 Se 0.22387 0.00000 0.38816 1.00000
Se11 Se 0.27633 0.50000 0.88744 1.00000
Se12 Se 0.77613 0.00000 0.38816 1.00000
Se13 Se 0.00000 0.77613 0.61184 1.00000
Se14 Se 0.50000 0.27633 0.11256 1.00000
Se15 Se 0.00000 0.22387 0.61184 1.00000
Se16 Se 0.50000 0.72367 0.11256 1.00000
