TaAl(VN2)2
Alexandria ALEXAlex-ID: agm012310697 · 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_272_spg15
AlN TaN VN
2024-10-22 11:26:55.406398
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012310697).
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 agm012310697
data_agm012310697
_cell_length_a 5.97504
_cell_length_b 5.97504
_cell_length_c 5.97504
_cell_angle_alpha 121.02591
_cell_angle_beta 119.09157
_cell_angle_gamma 89.90647
_cell_volume 150.64886
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.50000 1.00000
Al2 Al 0.00000 0.50000 0.00000 1.00000
V1 V 0.50000 0.50000 0.00000 1.00000
V2 V 0.00000 0.50000 0.50000 1.00000
V3 V 0.50000 0.50000 0.50000 1.00000
V4 V 0.50000 0.00000 0.00000 1.00000
N1 N 0.24106 0.73536 0.99430 1.00000
N2 N 0.24106 0.24676 0.50570 1.00000
N3 N 0.75894 0.75324 0.49430 1.00000
N4 N 0.75894 0.26464 0.00570 1.00000
N5 N 0.76761 0.74892 0.01868 1.00000
N6 N 0.23024 0.74892 0.48132 1.00000
N7 N 0.76976 0.25108 0.51868 1.00000
N8 N 0.23239 0.25108 0.98132 1.00000
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