Pr4Sn2Sb
Alexandria ALEXAlex-ID: agm003458596 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_39_spg122
Pr5(SnSb)2 Pr4Sn3 Pr5Sn3
2022-02-19 21:55:15.929930
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003458596).
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 agm003458596
data_agm003458596
_cell_length_a 8.35587
_cell_length_b 8.35586
_cell_length_c 8.35528
_cell_angle_alpha 109.39323
_cell_angle_beta 109.38289
_cell_angle_gamma 109.64126
_cell_volume 449.05515
_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 0.01573 0.26447 0.39019 1.00000
Pr2 Pr 0.37572 0.48551 0.25134 1.00000
Pr3 Pr 0.87428 0.62554 0.60980 1.00000
Pr4 Pr 0.73553 0.12568 0.75127 1.00000
Pr5 Pr 0.37442 0.98426 0.24873 1.00000
Pr6 Pr 0.23418 0.12440 0.74867 1.00000
Pr7 Pr 0.51448 0.76579 0.89020 1.00000
Pr8 Pr 0.87560 0.62429 0.10979 1.00000
Sn1 Sn 0.49964 0.37502 0.62468 1.00000
Sn2 Sn 0.75034 0.87495 0.37532 1.00000
Sn3 Sn 0.62497 0.24960 0.12457 1.00000
Sn4 Sn 0.12503 0.50040 0.87543 1.00000
Sb1 Sb 0.25003 0.75004 0.50000 1.00000
Sb2 Sb 0.00005 0.00005 0.00000 1.00000
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