Pr7Al7Co6
Alexandria ALEXAlex-ID: agm003246739 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
A6B7C7_0_spg127
PrAl AlCo Pr
2021-12-18 09:11:35.513348
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246739).
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 agm003246739
data_agm003246739
_cell_length_a 13.95586
_cell_length_b 13.95586
_cell_length_c 4.18350
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 814.80341
_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 0.00000 1.00000
Pr2 Pr 0.50000 0.50000 0.00000 1.00000
Pr3 Pr 0.86823 0.36823 0.50000 1.00000
Pr4 Pr 0.36823 0.13177 0.50000 1.00000
Pr5 Pr 0.63177 0.86823 0.50000 1.00000
Pr6 Pr 0.13177 0.63177 0.50000 1.00000
Pr7 Pr 0.04760 0.26149 0.00000 1.00000
Pr8 Pr 0.26149 0.95240 0.00000 1.00000
Pr9 Pr 0.73851 0.04760 0.00000 1.00000
Pr10 Pr 0.95240 0.73851 0.00000 1.00000
Pr11 Pr 0.45240 0.76149 0.00000 1.00000
Pr12 Pr 0.54760 0.23851 0.00000 1.00000
Pr13 Pr 0.76149 0.54760 0.00000 1.00000
Pr14 Pr 0.23851 0.45240 0.00000 1.00000
Al1 Al 0.50000 0.00000 0.00000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
Al3 Al 0.71463 0.21463 0.50000 1.00000
Al4 Al 0.21463 0.28537 0.50000 1.00000
Al5 Al 0.78537 0.71463 0.50000 1.00000
Al6 Al 0.28537 0.78537 0.50000 1.00000
Al7 Al 0.13959 0.09923 0.50000 1.00000
Al8 Al 0.09923 0.86041 0.50000 1.00000
Al9 Al 0.90077 0.13959 0.50000 1.00000
Al10 Al 0.86041 0.90077 0.50000 1.00000
Al11 Al 0.36041 0.59923 0.50000 1.00000
Al12 Al 0.63959 0.40077 0.50000 1.00000
Al13 Al 0.59923 0.63959 0.50000 1.00000
Al14 Al 0.40077 0.36041 0.50000 1.00000
Co1 Co 0.57276 0.07276 0.50000 1.00000
Co2 Co 0.07276 0.42724 0.50000 1.00000
Co3 Co 0.92724 0.57276 0.50000 1.00000
Co4 Co 0.42724 0.92724 0.50000 1.00000
Co5 Co 0.33436 0.28892 0.00000 1.00000
Co6 Co 0.28892 0.66564 0.00000 1.00000
Co7 Co 0.71108 0.33436 0.00000 1.00000
Co8 Co 0.66564 0.71108 0.00000 1.00000
Co9 Co 0.16564 0.78892 0.00000 1.00000
Co10 Co 0.83436 0.21108 0.00000 1.00000
Co11 Co 0.78892 0.83436 0.00000 1.00000
Co12 Co 0.21108 0.16564 0.00000 1.00000
