Zr3Ta3N
Alexandria ALEXAlex-ID: agm005923906 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_45_spg227
Zr2N Zr Ta
2023-08-06 11:27:15.510292
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005923906).
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 agm005923906
data_agm005923906
_cell_length_a 8.96083
_cell_length_b 8.96083
_cell_length_c 8.96083
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 508.77909
_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
Zr1 Zr 0.06553 0.43447 0.06553 1.00000
Zr2 Zr 0.18447 0.18447 0.81553 1.00000
Zr3 Zr 0.81553 0.81553 0.18447 1.00000
Zr4 Zr 0.81553 0.18447 0.81553 1.00000
Zr5 Zr 0.81553 0.18447 0.18447 1.00000
Zr6 Zr 0.18447 0.81553 0.81553 1.00000
Zr7 Zr 0.43447 0.06553 0.06553 1.00000
Zr8 Zr 0.06553 0.06553 0.43447 1.00000
Zr9 Zr 0.43447 0.43447 0.06553 1.00000
Zr10 Zr 0.06553 0.43447 0.43447 1.00000
Zr11 Zr 0.18447 0.81553 0.18447 1.00000
Zr12 Zr 0.43447 0.06553 0.43447 1.00000
Ta1 Ta 0.83366 0.83366 0.83366 1.00000
Ta2 Ta 0.41634 0.41634 0.75098 1.00000
Ta3 Ta 0.41634 0.75098 0.41634 1.00000
Ta4 Ta 0.75098 0.41634 0.41634 1.00000
Ta5 Ta 0.83366 0.49902 0.83366 1.00000
Ta6 Ta 0.49902 0.83366 0.83366 1.00000
Ta7 Ta 0.83366 0.83366 0.49902 1.00000
Ta8 Ta 0.41634 0.41634 0.41634 1.00000
Ta9 Ta 0.62500 0.62500 0.62500 1.00000
Ta10 Ta 0.62500 0.62500 0.12500 1.00000
Ta11 Ta 0.62500 0.12500 0.62500 1.00000
Ta12 Ta 0.12500 0.62500 0.62500 1.00000
N1 N 0.12500 0.12500 0.12500 1.00000
N2 N 0.12500 0.12500 0.62500 1.00000
N3 N 0.12500 0.62500 0.12500 1.00000
N4 N 0.62500 0.12500 0.12500 1.00000
