TaNb3Ga
Alexandria ALEXAlex-ID: agm003709502 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4981_spg15
Ta2Nb TaNb4 Nb3Ga2
2022-04-15 21:33:33.916793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003709502).
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 agm003709502
data_agm003709502
_cell_length_a 5.49670
_cell_length_b 8.18917
_cell_length_c 8.18917
_cell_angle_alpha 82.22008
_cell_angle_beta 96.02886
_cell_angle_gamma 96.02886
_cell_volume 361.66314
_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 0.25000 0.06371 0.93629 1.00000
Ta2 Ta 0.75000 0.93629 0.06371 1.00000
Ta3 Ta 0.25000 0.80924 0.19076 1.00000
Ta4 Ta 0.75000 0.19076 0.80924 1.00000
Nb1 Nb 0.54305 0.33898 0.06725 1.00000
Nb2 Nb 0.95695 0.93275 0.66102 1.00000
Nb3 Nb 0.45695 0.66102 0.93275 1.00000
Nb4 Nb 0.04305 0.06725 0.33898 1.00000
Nb5 Nb 0.96296 0.66923 0.91410 1.00000
Nb6 Nb 0.53704 0.08590 0.33077 1.00000
Nb7 Nb 0.03704 0.33077 0.08590 1.00000
Nb8 Nb 0.46296 0.91410 0.66923 1.00000
Nb9 Nb 0.34438 0.47078 0.32926 1.00000
Nb10 Nb 0.15562 0.67074 0.52922 1.00000
Nb11 Nb 0.65562 0.52922 0.67074 1.00000
Nb12 Nb 0.84438 0.32926 0.47078 1.00000
Ga1 Ga 0.82683 0.58773 0.22284 1.00000
Ga2 Ga 0.67317 0.77716 0.41227 1.00000
Ga3 Ga 0.17317 0.41227 0.77716 1.00000
Ga4 Ga 0.32683 0.22284 0.58773 1.00000
