FeCo(NiSe3)2
Alexandria ALEXAlex-ID: agm004958596 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_817_spg15
Co4Ni5Se12 Ni3Se4 FeSe2
2022-07-22 16:20:14.851153
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004958596).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004958596
data_agm004958596
_cell_length_a 5.95314
_cell_length_b 7.90418
_cell_length_c 7.90418
_cell_angle_alpha 92.47544
_cell_angle_beta 75.06264
_cell_angle_gamma 75.06264
_cell_volume 344.81413
_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 0.25000 0.25703 0.74297 1.00000
Fe2 Fe 0.75000 0.74297 0.25703 1.00000
Co1 Co 0.25000 0.92515 0.07485 1.00000
Co2 Co 0.75000 0.07485 0.92515 1.00000
Ni1 Ni 0.29983 0.72821 0.52920 1.00000
Ni2 Ni 0.20017 0.47080 0.27179 1.00000
Ni3 Ni 0.70017 0.27179 0.47080 1.00000
Ni4 Ni 0.79983 0.52920 0.72821 1.00000
Se1 Se 0.17323 0.96141 0.78640 1.00000
Se2 Se 0.32677 0.21360 0.03859 1.00000
Se3 Se 0.82677 0.03859 0.21360 1.00000
Se4 Se 0.67323 0.78640 0.96141 1.00000
Se5 Se 0.35134 0.93231 0.33723 1.00000
Se6 Se 0.14866 0.66277 0.06769 1.00000
Se7 Se 0.64866 0.06769 0.66277 1.00000
Se8 Se 0.85134 0.33723 0.93231 1.00000
Se9 Se 0.91974 0.69994 0.49916 1.00000
Se10 Se 0.58026 0.50084 0.30006 1.00000
Se11 Se 0.08026 0.30006 0.50084 1.00000
Se12 Se 0.41974 0.49916 0.69994 1.00000
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