Zr6FeSe2
Alexandria ALEXAlex-ID: agm005233486 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_209_spg58
Zr6FeSe2
2024-10-04 10:47:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233486).
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 agm005233486
data_agm005233486
_cell_length_a 3.50197
_cell_length_b 13.02911
_cell_length_c 15.97538
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 728.91744
_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
Zr1 Zr 0.00000 0.32976 0.48998 1.00000
Zr2 Zr 0.00000 0.67030 0.51002 1.00000
Zr3 Zr 0.50000 0.17024 0.98998 1.00000
Zr4 Zr 0.50000 0.82976 0.01002 1.00000
Zr5 Zr 0.00000 0.08843 0.57939 1.00000
Zr6 Zr 0.00000 0.91157 0.42061 1.00000
Zr7 Zr 0.50000 0.41157 0.07939 1.00000
Zr8 Zr 0.50000 0.58843 0.92061 1.00000
Zr9 Zr 0.00000 0.70021 0.30137 1.00000
Zr10 Zr 0.00000 0.29979 0.69863 1.00000
Zr11 Zr 0.50000 0.79979 0.80137 1.00000
Zr12 Zr 0.50000 0.20021 0.19863 1.00000
Zr13 Zr 0.00000 0.02574 0.10407 1.00000
Zr14 Zr 0.00000 0.97426 0.89593 1.00000
Zr15 Zr 0.50000 0.47426 0.60407 1.00000
Zr16 Zr 0.50000 0.52574 0.39593 1.00000
Zr17 Zr 0.00000 0.61908 0.07987 1.00000
Zr18 Zr 0.00000 0.38092 0.92013 1.00000
Zr19 Zr 0.50000 0.88092 0.57987 1.00000
Zr20 Zr 0.50000 0.11908 0.42013 1.00000
Zr21 Zr 0.00000 0.41422 0.24699 1.00000
Zr22 Zr 0.00000 0.58578 0.75301 1.00000
Zr23 Zr 0.50000 0.08578 0.74699 1.00000
Zr24 Zr 0.50000 0.91422 0.25301 1.00000
Fe1 Fe 0.00000 0.26313 0.08924 1.00000
Fe2 Fe 0.00000 0.73687 0.91076 1.00000
Fe3 Fe 0.50000 0.23687 0.58924 1.00000
Fe4 Fe 0.50000 0.76313 0.41076 1.00000
Se1 Se 0.00000 0.81200 0.15044 1.00000
Se2 Se 0.00000 0.18800 0.84956 1.00000
Se3 Se 0.50000 0.68800 0.65044 1.00000
Se4 Se 0.50000 0.31200 0.34956 1.00000
Se5 Se 0.00000 0.07040 0.28904 1.00000
Se6 Se 0.00000 0.92960 0.71096 1.00000
Se7 Se 0.50000 0.42960 0.78904 1.00000
Se8 Se 0.50000 0.57040 0.21096 1.00000
