Pr3Al8Au3
Alexandria ALEXAlex-ID: agm005688317 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_0_spg71
PrAlAu PrAl3Au
2023-06-29 09:21:53.981305
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688317).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005688317
data_agm005688317
_cell_length_a 4.48603
_cell_length_b 8.48890
_cell_length_c 8.44182
_cell_angle_alpha 70.76244
_cell_angle_beta 74.59127
_cell_angle_gamma 74.67882
_cell_volume 287.05014
_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 0.30231 0.69568 0.69971 1.00000
Pr2 Pr 0.69769 0.30432 0.30029 1.00000
Pr3 Pr 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.13637 0.14294 0.58433 1.00000
Al2 Al 0.86363 0.85706 0.41567 1.00000
Al3 Al 0.85736 0.42152 0.86376 1.00000
Al4 Al 0.14264 0.57848 0.13624 1.00000
Al5 Al 0.49806 0.70021 0.30366 1.00000
Al6 Al 0.50194 0.29979 0.69634 1.00000
Al7 Al 0.33907 0.03444 0.28743 1.00000
Al8 Al 0.66093 0.96556 0.71257 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.65579 0.70237 0.98605 1.00000
Au3 Au 0.34421 0.29763 0.01395 1.00000
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