PrErFe17
Alexandria ALEXAlex-ID: agm025631908 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC17_1_spg194
ErFe3 Pr Fe
2024-11-07 08:01:34.751175
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025631908).
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 agm025631908
data_agm025631908
_cell_length_a 8.54068
_cell_length_b 8.54068
_cell_length_c 8.22695
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 519.70245
_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
Pr1 Pr 0.00000 0.00000 0.25000 1.00000
Pr2 Pr 0.00000 0.00000 0.75000 1.00000
Er1 Er 0.33333 0.66667 0.75000 1.00000
Er2 Er 0.66667 0.33333 0.25000 1.00000
Fe1 Fe 0.33333 0.66667 0.39471 1.00000
Fe2 Fe 0.66667 0.33333 0.60529 1.00000
Fe3 Fe 0.66667 0.33333 0.89471 1.00000
Fe4 Fe 0.33333 0.66667 0.10529 1.00000
Fe5 Fe 0.16807 0.83193 0.51686 1.00000
Fe6 Fe 0.16807 0.33613 0.51686 1.00000
Fe7 Fe 0.66387 0.83193 0.51686 1.00000
Fe8 Fe 0.83193 0.16807 0.48314 1.00000
Fe9 Fe 0.83193 0.66387 0.48314 1.00000
Fe10 Fe 0.33613 0.16807 0.48314 1.00000
Fe11 Fe 0.83193 0.16807 0.01686 1.00000
Fe12 Fe 0.83193 0.66387 0.01686 1.00000
Fe13 Fe 0.33613 0.16807 0.01686 1.00000
Fe14 Fe 0.16807 0.83193 0.98314 1.00000
Fe15 Fe 0.16807 0.33613 0.98314 1.00000
Fe16 Fe 0.66387 0.83193 0.98314 1.00000
Fe17 Fe 0.50000 0.50000 0.50000 1.00000
Fe18 Fe 0.50000 0.00000 0.50000 1.00000
Fe19 Fe 0.00000 0.50000 0.50000 1.00000
Fe20 Fe 0.50000 0.50000 0.00000 1.00000
Fe21 Fe 0.50000 0.00000 0.00000 1.00000
Fe22 Fe 0.00000 0.50000 0.00000 1.00000
Fe23 Fe 0.33079 0.37381 0.25000 1.00000
Fe24 Fe 0.62619 0.95698 0.25000 1.00000
Fe25 Fe 0.04302 0.66921 0.25000 1.00000
Fe26 Fe 0.62619 0.66921 0.25000 1.00000
Fe27 Fe 0.04302 0.37381 0.25000 1.00000
Fe28 Fe 0.33079 0.95698 0.25000 1.00000
Fe29 Fe 0.66921 0.62619 0.75000 1.00000
Fe30 Fe 0.37381 0.04302 0.75000 1.00000
Fe31 Fe 0.95698 0.33079 0.75000 1.00000
Fe32 Fe 0.37381 0.33079 0.75000 1.00000
Fe33 Fe 0.95698 0.62619 0.75000 1.00000
Fe34 Fe 0.66921 0.04302 0.75000 1.00000
