La(TaN2)3
Alexandria ALEXAlex-ID: agm005993969 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_429_spg148
Ta3N5 La3(TaN3)2 N2
2023-09-19 05:45:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005993969).
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 agm005993969
data_agm005993969
_cell_length_a 7.61088
_cell_length_b 7.61088
_cell_length_c 7.61088
_cell_angle_alpha 72.47364
_cell_angle_beta 72.47366
_cell_angle_gamma 72.47365
_cell_volume 389.99829
_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
La1 La 0.00000 0.00000 0.00000 1.00000
La2 La 0.50000 0.50000 0.50000 1.00000
Ta1 Ta 0.08194 0.61198 0.31649 1.00000
Ta2 Ta 0.31649 0.08194 0.61198 1.00000
Ta3 Ta 0.38802 0.68351 0.91806 1.00000
Ta4 Ta 0.61198 0.31649 0.08194 1.00000
Ta5 Ta 0.68351 0.91806 0.38802 1.00000
Ta6 Ta 0.91806 0.38802 0.68351 1.00000
N1 N 0.13438 0.66067 0.02921 1.00000
N2 N 0.97079 0.86562 0.33933 1.00000
N3 N 0.16978 0.44773 0.56048 1.00000
N4 N 0.33933 0.97079 0.86562 1.00000
N5 N 0.44773 0.56048 0.16978 1.00000
N6 N 0.43952 0.83022 0.55227 1.00000
N7 N 0.56048 0.16978 0.44773 1.00000
N8 N 0.55227 0.43952 0.83022 1.00000
N9 N 0.66067 0.02921 0.13438 1.00000
N10 N 0.83022 0.55227 0.43952 1.00000
N11 N 0.02921 0.13438 0.66067 1.00000
N12 N 0.86562 0.33933 0.97079 1.00000
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