SmY2TiN4
Alexandria ALEXAlex-ID: agm004775014 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_403_spg63
YN SmN TiN
2022-07-18 12:50:45.148031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004775014).
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 agm004775014
data_agm004775014
_cell_length_a 3.40579
_cell_length_b 6.11147
_cell_length_c 11.92434
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.17902
_cell_volume 238.36827
_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 0.10002 0.20004 0.75000 1.00000
Sm2 Sm 0.89998 0.79996 0.25000 1.00000
Y1 Y 0.37021 0.74043 0.53924 1.00000
Y2 Y 0.62979 0.25957 0.03924 1.00000
Y3 Y 0.62979 0.25957 0.46076 1.00000
Y4 Y 0.37021 0.74043 0.96076 1.00000
Ti1 Ti 0.83644 0.67288 0.75000 1.00000
Ti2 Ti 0.16356 0.32712 0.25000 1.00000
N1 N 0.26323 0.52646 0.12564 1.00000
N2 N 0.73677 0.47354 0.62564 1.00000
N3 N 0.73677 0.47354 0.87436 1.00000
N4 N 0.26323 0.52646 0.37436 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.43500 0.87000 0.75000 1.00000
N8 N 0.56500 0.13000 0.25000 1.00000
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