Pr2Al14Ru3
Alexandria ALEXAlex-ID: agm007990322 · 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
A2B3C14_0_spg194
Pr2(Al5Ru)3 PrAl3 Al2Ru
2024-09-25 10:30:20.435320
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007990322).
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 agm007990322
data_agm007990322
_cell_length_a 9.12983
_cell_length_b 9.12983
_cell_length_c 9.04242
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 652.74030
_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
Pr3 Pr 0.66667 0.33333 0.75000 1.00000
Pr4 Pr 0.33333 0.66667 0.25000 1.00000
Al1 Al 0.66667 0.33333 0.09767 1.00000
Al2 Al 0.33333 0.66667 0.59767 1.00000
Al3 Al 0.33333 0.66667 0.90233 1.00000
Al4 Al 0.66667 0.33333 0.40233 1.00000
Al5 Al 0.96318 0.62501 0.25000 1.00000
Al6 Al 0.37499 0.33817 0.25000 1.00000
Al7 Al 0.66183 0.03682 0.25000 1.00000
Al8 Al 0.03682 0.37499 0.75000 1.00000
Al9 Al 0.62501 0.66183 0.75000 1.00000
Al10 Al 0.33817 0.96318 0.75000 1.00000
Al11 Al 0.33817 0.37499 0.75000 1.00000
Al12 Al 0.03682 0.66183 0.75000 1.00000
Al13 Al 0.62501 0.96318 0.75000 1.00000
Al14 Al 0.66183 0.62501 0.25000 1.00000
Al15 Al 0.96318 0.33817 0.25000 1.00000
Al16 Al 0.37499 0.03682 0.25000 1.00000
Al17 Al 0.34461 0.17230 0.97740 1.00000
Al18 Al 0.82770 0.17230 0.97740 1.00000
Al19 Al 0.82770 0.65539 0.97740 1.00000
Al20 Al 0.65539 0.82770 0.47740 1.00000
Al21 Al 0.17230 0.82770 0.47740 1.00000
Al22 Al 0.17230 0.34461 0.47740 1.00000
Al23 Al 0.17230 0.82770 0.02260 1.00000
Al24 Al 0.65539 0.82770 0.02260 1.00000
Al25 Al 0.17230 0.34461 0.02260 1.00000
Al26 Al 0.82770 0.17230 0.52260 1.00000
Al27 Al 0.34461 0.17230 0.52260 1.00000
Al28 Al 0.82770 0.65539 0.52260 1.00000
Ru1 Ru 0.00000 0.50000 0.00000 1.00000
Ru2 Ru 0.50000 0.50000 0.00000 1.00000
Ru3 Ru 0.50000 0.00000 0.00000 1.00000
Ru4 Ru 0.00000 0.50000 0.50000 1.00000
Ru5 Ru 0.50000 0.50000 0.50000 1.00000
Ru6 Ru 0.50000 0.00000 0.50000 1.00000
