La3PrAg8
Alexandria ALEXAlex-ID: agm015437443 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_200_spg139
LaAg2 PrAg2
2024-10-15 19:15:55.768874
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015437443).
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 agm015437443
data_agm015437443
_cell_length_a 6.03124
_cell_length_b 6.04049
_cell_length_c 9.17223
_cell_angle_alpha 104.31826
_cell_angle_beta 103.13152
_cell_angle_gamma 106.11150
_cell_volume 294.93822
_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
La1 La 0.23572 0.28016 0.51511 1.00000
La2 La 0.73372 0.27997 0.01356 1.00000
La3 La 0.76593 0.71619 0.48158 1.00000
Pr1 Pr 0.26535 0.71580 0.98111 1.00000
Ag1 Ag 0.12910 0.12598 0.83117 1.00000
Ag2 Ag 0.29462 0.29365 0.16435 1.00000
Ag3 Ag 0.37021 0.86842 0.66515 1.00000
Ag4 Ag 0.79745 0.29615 0.66490 1.00000
Ag5 Ag 0.20620 0.70203 0.33015 1.00000
Ag6 Ag 0.62777 0.12422 0.32986 1.00000
Ag7 Ag 0.87192 0.87028 0.16466 1.00000
Ag8 Ag 0.70543 0.70196 0.83151 1.00000
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