TiMoN3
Alexandria ALEXAlex-ID: agm005262188 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_4717_spg2
MoN2 TiN
2023-05-08 06:23:07.460829
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262188).
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 agm005262188
data_agm005262188
_cell_length_a 5.06966
_cell_length_b 7.30741
_cell_length_c 7.60121
_cell_angle_alpha 90.34273
_cell_angle_beta 102.59802
_cell_angle_gamma 96.67858
_cell_volume 272.80773
_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 0.46436 0.32734 0.69632 1.00000
Ti2 Ti 0.53564 0.67266 0.30368 1.00000
Ti3 Ti 0.99729 0.30394 0.96842 1.00000
Ti4 Ti 0.00271 0.69606 0.03158 1.00000
Mo1 Mo 0.01869 0.03091 0.69167 1.00000
Mo2 Mo 0.98131 0.96909 0.30833 1.00000
Mo3 Mo 0.02455 0.36158 0.35700 1.00000
Mo4 Mo 0.97545 0.63842 0.64300 1.00000
N1 N 0.28678 0.23770 0.86860 1.00000
N2 N 0.71322 0.76230 0.13140 1.00000
N3 N 0.20623 0.16213 0.50533 1.00000
N4 N 0.79377 0.83787 0.49467 1.00000
N5 N 0.74317 0.13482 0.74651 1.00000
N6 N 0.25683 0.86518 0.25349 1.00000
N7 N 0.18453 0.49701 0.16858 1.00000
N8 N 0.81547 0.50299 0.83142 1.00000
N9 N 0.86378 0.16794 0.15374 1.00000
N10 N 0.13622 0.83206 0.84626 1.00000
N11 N 0.26934 0.54993 0.58108 1.00000
N12 N 0.73066 0.45007 0.41892 1.00000
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