SrPr2ReN5
Alexandria ALEXAlex-ID: agm063846587 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_389_spg140
SrPrReN4 PrN
2024-10-24 01:12:42.768006
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm063846587).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm063846587
data_agm063846587
_cell_length_a 7.63460
_cell_length_b 7.63460
_cell_length_c 7.63460
_cell_angle_alpha 125.38556
_cell_angle_beta 125.38556
_cell_angle_gamma 80.90038
_cell_volume 285.07621
_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
Sr1 Sr 0.25000 0.25000 0.00000 1.00000
Sr2 Sr 0.75000 0.75000 0.00000 1.00000
Pr1 Pr 0.81754 0.31754 0.13507 1.00000
Pr2 Pr 0.31754 0.18246 0.50000 1.00000
Pr3 Pr 0.68246 0.81754 0.50000 1.00000
Pr4 Pr 0.18246 0.68246 0.86493 1.00000
Re1 Re 0.25000 0.75000 0.50000 1.00000
Re2 Re 0.75000 0.25000 0.50000 1.00000
N1 N 0.29602 0.50694 0.50000 1.00000
N2 N 0.99306 0.20398 0.50000 1.00000
N3 N 0.70398 0.49306 0.50000 1.00000
N4 N 0.49306 0.99306 0.78909 1.00000
N5 N 0.20398 0.70398 0.21091 1.00000
N6 N 0.50694 0.00694 0.21091 1.00000
N7 N 0.79602 0.29602 0.78909 1.00000
N8 N 0.00694 0.79602 0.50000 1.00000
N9 N 0.50000 0.50000 0.00000 1.00000
N10 N 0.00000 0.00000 0.00000 1.00000
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