Ti2NbVN4
Alexandria ALEXAlex-ID: agm017496958 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_760_spg74
TiN NbN VN
2024-06-27 09:32:46.687489
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017496958).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm017496958
data_agm017496958
_cell_length_a 6.05034
_cell_length_b 6.05034
_cell_length_c 6.05034
_cell_angle_alpha 119.81365
_cell_angle_beta 120.14549
_cell_angle_gamma 90.03563
_cell_volume 156.65882
_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
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Ti3 Ti 0.00000 0.00000 0.00000 1.00000
Ti4 Ti 0.50000 0.00000 0.50000 1.00000
Nb1 Nb 0.50000 0.50000 0.00000 1.00000
Nb2 Nb 0.00000 0.50000 0.50000 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
V2 V 0.50000 0.00000 0.00000 1.00000
N1 N 0.74352 0.24528 0.49824 1.00000
N2 N 0.24704 0.24528 0.00176 1.00000
N3 N 0.75296 0.75472 0.99824 1.00000
N4 N 0.25648 0.75472 0.50176 1.00000
N5 N 0.74946 0.75999 0.51053 1.00000
N6 N 0.74946 0.23892 0.98947 1.00000
N7 N 0.25054 0.76108 0.01053 1.00000
N8 N 0.25054 0.24001 0.48947 1.00000
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