Fe2Co4(NiS4)3
Alexandria ALEXAlex-ID: agm009443285 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4D12_47_spg12
Co2NiS4 FeCoS2 FeNi3S4 FeS2
2024-11-01 09:16:37.747460
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009443285).
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 agm009443285
data_agm009443285
_cell_length_a 6.62961
_cell_length_b 6.62961
_cell_length_c 16.07733
_cell_angle_alpha 89.55238
_cell_angle_beta 89.55238
_cell_angle_gamma 60.31320
_cell_volume 613.85329
_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 0.65999 0.65999 0.83787 1.00000
Fe2 Fe 0.34001 0.34001 0.16213 1.00000
Fe3 Fe 0.00000 0.00000 0.50000 1.00000
Fe4 Fe 0.50000 0.50000 0.00000 1.00000
Co1 Co 0.16808 0.16808 0.33396 1.00000
Co2 Co 0.83192 0.83192 0.66604 1.00000
Co3 Co 0.00000 0.50000 0.00000 1.00000
Co4 Co 0.66764 0.16982 0.33368 1.00000
Co5 Co 0.33236 0.83018 0.66632 1.00000
Co6 Co 0.50000 0.00000 0.00000 1.00000
Co7 Co 0.16982 0.66764 0.33368 1.00000
Co8 Co 0.83018 0.33236 0.66632 1.00000
Ni1 Ni 0.33295 0.33295 0.54222 1.00000
Ni2 Ni 0.99754 0.99754 0.87437 1.00000
Ni3 Ni 0.67095 0.67095 0.20967 1.00000
Ni4 Ni 0.32905 0.32905 0.79033 1.00000
Ni5 Ni 0.00246 0.00246 0.12563 1.00000
Ni6 Ni 0.66705 0.66705 0.45778 1.00000
S1 S 0.15401 0.15401 0.58705 1.00000
S2 S 0.81915 0.81915 0.91919 1.00000
S3 S 0.49041 0.49041 0.25229 1.00000
S4 S 0.99784 0.99784 0.73993 1.00000
S5 S 0.66667 0.66667 0.07486 1.00000
S6 S 0.33438 0.33438 0.40765 1.00000
S7 S 0.15426 0.68845 0.58631 1.00000
S8 S 0.82835 0.34843 0.92080 1.00000
S9 S 0.48840 0.02994 0.25255 1.00000
S10 S 0.68845 0.15426 0.58631 1.00000
S11 S 0.34843 0.82835 0.92080 1.00000
S12 S 0.02994 0.48840 0.25255 1.00000
S13 S 0.50959 0.50959 0.74771 1.00000
S14 S 0.18085 0.18085 0.08081 1.00000
S15 S 0.84599 0.84599 0.41295 1.00000
S16 S 0.66562 0.66562 0.59235 1.00000
S17 S 0.33333 0.33333 0.92514 1.00000
S18 S 0.00216 0.00216 0.26007 1.00000
S19 S 0.51160 0.97006 0.74745 1.00000
S20 S 0.17165 0.65157 0.07920 1.00000
S21 S 0.84574 0.31155 0.41369 1.00000
S22 S 0.97006 0.51160 0.74745 1.00000
S23 S 0.65157 0.17165 0.07920 1.00000
S24 S 0.31155 0.84574 0.41369 1.00000
