PaTa3N4
Alexandria ALEXAlex-ID: agm056679679 · 空间群: P2/c (#13)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1270_spg13
PaTaN2 TaN
2024-10-15 11:54:07.862804
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm056679679).
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 agm056679679
data_agm056679679
_cell_length_a 6.50789
_cell_length_b 5.50530
_cell_length_c 5.60740
_cell_angle_alpha 70.38555
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 189.24348
_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
Pa1 Pa 0.87320 0.50000 0.25000 1.00000
Pa2 Pa 0.12680 0.50000 0.75000 1.00000
Ta1 Ta 0.35861 0.50000 0.25000 1.00000
Ta2 Ta 0.64139 0.50000 0.75000 1.00000
Ta3 Ta 0.60632 0.00000 0.25000 1.00000
Ta4 Ta 0.13991 0.00000 0.25000 1.00000
Ta5 Ta 0.39368 0.00000 0.75000 1.00000
Ta6 Ta 0.86009 0.00000 0.75000 1.00000
N1 N 0.61112 0.25316 0.49597 1.00000
N2 N 0.86191 0.21725 0.01323 1.00000
N3 N 0.38888 0.25316 0.99597 1.00000
N4 N 0.13809 0.21725 0.51323 1.00000
N5 N 0.86191 0.78275 0.48677 1.00000
N6 N 0.61112 0.74684 0.00403 1.00000
N7 N 0.13809 0.78275 0.98677 1.00000
N8 N 0.38888 0.74684 0.50403 1.00000
获取直接链接