La4TiN5
Alexandria ALEXAlex-ID: agm003658856 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_3_spg79
LaTi2N3 LaN
2022-04-07 15:31:40.205716
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658856).
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 agm003658856
data_agm003658856
_cell_length_a 5.34139
_cell_length_b 6.22002
_cell_length_c 6.22002
_cell_angle_alpha 79.37625
_cell_angle_beta 64.57240
_cell_angle_gamma 64.57240
_cell_volume 168.55330
_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 0.39316 0.41011 0.80944 1.00000
La2 La 0.80327 0.80944 0.58989 1.00000
La3 La 0.20260 0.19056 0.41011 1.00000
La4 La 0.61271 0.58989 0.19056 1.00000
Ti1 Ti 0.06136 0.00000 0.00000 1.00000
N1 N 0.91816 0.35258 0.82461 1.00000
N2 N 0.27073 0.82461 0.64742 1.00000
N3 N 0.74277 0.17539 0.35258 1.00000
N4 N 0.09534 0.64742 0.17539 1.00000
N5 N 0.41021 1.00000 1.00000 1.00000
