K2TiWN4
Alexandria ALEXAlex-ID: agm034221620 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_39_spg82
K19(W2N5)6 KN3 K15W7N19 TiN
2024-12-22 13:02:40
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034221620).
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 agm034221620
data_agm034221620
_cell_length_a 5.92581
_cell_length_b 5.92581
_cell_length_c 5.92581
_cell_angle_alpha 121.48251
_cell_angle_beta 121.48251
_cell_angle_gamma 87.45084
_cell_volume 143.68776
_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
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.75000 0.25000 0.50000 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
W1 W 0.25000 0.75000 0.50000 1.00000
N1 N 0.37225 0.52272 0.64316 1.00000
N2 N 0.47728 0.12043 0.84953 1.00000
N3 N 0.27090 0.62775 0.15047 1.00000
N4 N 0.87957 0.72910 0.35684 1.00000
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