SmEr4Nb3N8
Alexandria ALEXAlex-ID: agm055094271 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_63_spg12
ErNbN2 SmN ErN
2024-10-15 13:17:47.601970
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm055094271).
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 agm055094271
data_agm055094271
_cell_length_a 6.64991
_cell_length_b 6.64991
_cell_length_c 6.64991
_cell_angle_alpha 59.69303
_cell_angle_beta 59.69303
_cell_angle_gamma 59.69303
_cell_volume 206.48762
_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
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.50000 0.50000 0.50000 1.00000
Er2 Er 0.50000 0.00000 0.00000 1.00000
Er3 Er 0.00000 0.50000 0.00000 1.00000
Er4 Er 0.00000 0.00000 0.50000 1.00000
Nb1 Nb 0.50000 0.00000 0.50000 1.00000
Nb2 Nb 0.50000 0.50000 0.00000 1.00000
Nb3 Nb 0.00000 0.50000 0.50000 1.00000
N1 N 0.25441 0.25441 0.73122 1.00000
N2 N 0.25441 0.73122 0.25441 1.00000
N3 N 0.25516 0.25516 0.25516 1.00000
N4 N 0.73122 0.25441 0.25441 1.00000
N5 N 0.26878 0.74559 0.74559 1.00000
N6 N 0.74484 0.74484 0.74484 1.00000
N7 N 0.74559 0.26878 0.74559 1.00000
N8 N 0.74559 0.74559 0.26878 1.00000
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