Ti4Mo3PbN8
Alexandria ALEXAlex-ID: agm048412345 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
MoN2 Mo15N16 TiN Pb
2024-08-08 03:05:03.696584
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048412345).
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 agm048412345
data_agm048412345
_cell_length_a 6.27322
_cell_length_b 6.27322
_cell_length_c 6.27322
_cell_angle_alpha 59.17365
_cell_angle_beta 59.17365
_cell_angle_gamma 59.17365
_cell_volume 171.27764
_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
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.50000 0.00000 0.50000 1.00000
Ti4 Ti 0.00000 0.50000 0.50000 1.00000
Mo1 Mo 0.00000 0.50000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.00000 1.00000
Mo3 Mo 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
N1 N 0.75482 0.23246 0.23246 1.00000
N2 N 0.23246 0.75482 0.23246 1.00000
N3 N 0.25357 0.25357 0.25357 1.00000
N4 N 0.23246 0.23246 0.75482 1.00000
N5 N 0.76754 0.76754 0.24518 1.00000
N6 N 0.74643 0.74643 0.74643 1.00000
N7 N 0.76754 0.24518 0.76754 1.00000
N8 N 0.24518 0.76754 0.76754 1.00000
获取直接链接