Ti4N3O2
Alexandria ALEXAlex-ID: agm005687870 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_992_spg12
TiN TiO2
2023-06-27 18:37:02.727856
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687870).
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
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# CIF generated by HEAS from Alexandria entry agm005687870
data_agm005687870
_cell_length_a 2.96433
_cell_length_b 5.24314
_cell_length_c 6.53910
_cell_angle_alpha 77.40600
_cell_angle_beta 76.89938
_cell_angle_gamma 73.57942
_cell_volume 93.65220
_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 0.78498 0.13864 0.29140 1.00000
Ti2 Ti 0.21502 0.86136 0.70860 1.00000
Ti3 Ti 0.40491 0.30472 0.88545 1.00000
Ti4 Ti 0.59509 0.69528 0.11455 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.19226 0.41299 0.20248 1.00000
N3 N 0.80774 0.58701 0.79752 1.00000
O1 O 0.62068 0.14596 0.61267 1.00000
O2 O 0.37932 0.85404 0.38733 1.00000
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