Ba(PrAu2)2
Alexandria ALEXAlex-ID: agm012575117 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_169_spg71
BaAu2 PrAu
2025-04-17 14:09:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012575117).
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 agm012575117
data_agm012575117
_cell_length_a 10.58648
_cell_length_b 10.58648
_cell_length_c 10.58648
_cell_angle_alpha 157.46216
_cell_angle_beta 154.23863
_cell_angle_gamma 34.48863
_cell_volume 197.44640
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Pr1 Pr 0.31561 0.81561 0.50000 1.00000
Pr2 Pr 0.68439 0.18439 0.50000 1.00000
Au1 Au 0.16102 0.66102 0.50000 1.00000
Au2 Au 0.83898 0.33898 0.50000 1.00000
Au3 Au 0.57058 0.57058 0.00000 1.00000
Au4 Au 0.42942 0.42942 0.00000 1.00000
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