PrMgAl7Fe2
Alexandria ALEXAlex-ID: agm005229954 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_358_spg55
PrAl4Fe Pr(Al4Fe)2 Pr(Al2Fe)4 Mg
2024-10-06 02:38:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229954).
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 agm005229954
data_agm005229954
_cell_length_a 4.00166
_cell_length_b 12.87525
_cell_length_c 14.57953
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 751.17221
_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 0.83833 0.18147 1.00000
Pr2 Pr 0.00000 0.16167 0.81853 1.00000
Pr3 Pr 0.00000 0.33833 0.31853 1.00000
Pr4 Pr 0.00000 0.66167 0.68147 1.00000
Mg1 Mg 0.00000 0.83011 0.45132 1.00000
Mg2 Mg 0.00000 0.16989 0.54868 1.00000
Mg3 Mg 0.00000 0.33011 0.04868 1.00000
Mg4 Mg 0.00000 0.66989 0.95132 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.50000 0.00000 0.50000 1.00000
Al3 Al 0.50000 0.83739 0.00412 1.00000
Al4 Al 0.50000 0.16261 0.99588 1.00000
Al5 Al 0.50000 0.33739 0.49588 1.00000
Al6 Al 0.50000 0.66261 0.50412 1.00000
Al7 Al 0.00000 0.50000 0.50000 1.00000
Al8 Al 0.00000 0.00000 0.00000 1.00000
Al9 Al 0.50000 0.52199 0.36620 1.00000
Al10 Al 0.50000 0.47801 0.63380 1.00000
Al11 Al 0.50000 0.02199 0.13380 1.00000
Al12 Al 0.50000 0.97801 0.86620 1.00000
Al13 Al 0.50000 0.65639 0.11862 1.00000
Al14 Al 0.50000 0.34361 0.88138 1.00000
Al15 Al 0.50000 0.15639 0.38138 1.00000
Al16 Al 0.50000 0.84361 0.61862 1.00000
Al17 Al 0.00000 0.59040 0.24326 1.00000
Al18 Al 0.00000 0.40960 0.75674 1.00000
Al19 Al 0.00000 0.09040 0.25674 1.00000
Al20 Al 0.00000 0.90960 0.74326 1.00000
Al21 Al 0.50000 0.72629 0.32539 1.00000
Al22 Al 0.50000 0.27371 0.67461 1.00000
Al23 Al 0.50000 0.22629 0.17461 1.00000
Al24 Al 0.50000 0.77371 0.82539 1.00000
Al25 Al 0.50000 0.95046 0.32280 1.00000
Al26 Al 0.50000 0.04954 0.67720 1.00000
Al27 Al 0.50000 0.45046 0.17720 1.00000
Al28 Al 0.50000 0.54954 0.82280 1.00000
Fe1 Fe 0.00000 0.63705 0.39708 1.00000
Fe2 Fe 0.00000 0.36295 0.60292 1.00000
Fe3 Fe 0.00000 0.13705 0.10292 1.00000
Fe4 Fe 0.00000 0.86295 0.89708 1.00000
Fe5 Fe 0.00000 0.53332 0.09037 1.00000
Fe6 Fe 0.00000 0.46668 0.90963 1.00000
Fe7 Fe 0.00000 0.03332 0.40963 1.00000
Fe8 Fe 0.00000 0.96668 0.59037 1.00000
