ScTi2Fe9
Alexandria ALEXAlex-ID: agm005935239 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_0_spg166
ScTiFe4 TiFe2 Fe
2023-07-24 14:04:27.519958
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005935239).
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 agm005935239
data_agm005935239
_cell_length_a 4.80284
_cell_length_b 4.80284
_cell_length_c 8.29673
_cell_angle_alpha 73.17548
_cell_angle_beta 73.17548
_cell_angle_gamma 60.00000
_cell_volume 156.21165
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.85603 0.85603 0.43192 1.00000
Ti2 Ti 0.14397 0.14397 0.56808 1.00000
Fe1 Fe 0.66660 0.66660 0.00021 1.00000
Fe2 Fe 0.33340 0.33340 0.99979 1.00000
Fe3 Fe 0.50000 0.50000 0.50000 1.00000
Fe4 Fe 0.41196 0.41196 0.25765 1.00000
Fe5 Fe 0.91843 0.41196 0.25765 1.00000
Fe6 Fe 0.41196 0.91843 0.25765 1.00000
Fe7 Fe 0.58804 0.58804 0.74235 1.00000
Fe8 Fe 0.58804 0.08157 0.74235 1.00000
Fe9 Fe 0.08157 0.58804 0.74235 1.00000
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