Y2TaGeN5
Alexandria ALEXAlex-ID: agm005149247 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
YN6 Y(TaN2)2 YN Ge3N4
2023-01-25 19:05:33.852635
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149247).
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 agm005149247
data_agm005149247
_cell_length_a 3.18253
_cell_length_b 7.03455
_cell_length_c 10.18076
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.07385
_cell_volume 222.01534
_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
Y1 Y 0.87023 0.74046 0.77909 1.00000
Y2 Y 0.11808 0.23615 0.71188 1.00000
Y3 Y 0.12977 0.25954 0.27909 1.00000
Y4 Y 0.88192 0.76385 0.21188 1.00000
Ta1 Ta 0.77469 0.54938 0.50417 1.00000
Ta2 Ta 0.22531 0.45062 0.00417 1.00000
Ge1 Ge 0.50887 0.01774 0.97296 1.00000
Ge2 Ge 0.49113 0.98226 0.47296 1.00000
N1 N 0.37064 0.74128 0.00948 1.00000
N2 N 0.70375 0.40749 0.86881 1.00000
N3 N 0.50026 0.00051 0.79019 1.00000
N4 N 0.28566 0.57131 0.64180 1.00000
N5 N 0.94074 0.88147 0.54559 1.00000
N6 N 0.62936 0.25872 0.50948 1.00000
N7 N 0.29625 0.59251 0.36881 1.00000
N8 N 0.49974 0.99949 0.29019 1.00000
N9 N 0.71434 0.42869 0.14180 1.00000
N10 N 0.05926 0.11853 0.04559 1.00000
获取直接链接