PrAuBr
Alexandria ALEXAlex-ID: agm003601151 · 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
ABC_5059_spg156
PrAu2 PrAu PrBr3
2022-03-06 07:30:42.782966
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003601151).
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 agm003601151
data_agm003601151
_cell_length_a 4.72530
_cell_length_b 4.72530
_cell_length_c 10.25745
_cell_angle_alpha 88.70316
_cell_angle_beta 88.70316
_cell_angle_gamma 60.17824
_cell_volume 198.63612
_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 0.99287 0.99287 0.66915 1.00000
Pr2 Pr 0.00713 0.00713 0.33085 1.00000
Au1 Au 0.66685 0.66685 0.50349 1.00000
Au2 Au 0.33315 0.33315 0.49651 1.00000
Br1 Br 0.67812 0.67812 0.17069 1.00000
Br2 Br 0.32188 0.32188 0.82931 1.00000
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