Ti2N2O
Alexandria ALEXAlex-ID: agm005267362 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5815_spg1
TiNO2 Ti5N6 TiO2
2024-10-06 05:35:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267362).
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 agm005267362
data_agm005267362
_cell_length_a 8.20415
_cell_length_b 8.22264
_cell_length_c 8.22959
_cell_angle_alpha 109.50858
_cell_angle_beta 109.46771
_cell_angle_gamma 109.33177
_cell_volume 427.92262
_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 0.30209 0.05661 0.26928 1.00000
Ti2 Ti 0.49725 0.50339 0.50069 1.00000
Ti3 Ti 0.25351 0.21227 0.96811 1.00000
Ti4 Ti 0.76412 0.29890 0.55240 1.00000
Ti5 Ti 0.53455 0.23998 0.78706 1.00000
Ti6 Ti 0.03546 0.24911 0.28937 1.00000
Ti7 Ti 0.50809 0.00239 0.98901 1.00000
Ti8 Ti 0.98527 0.98517 0.49794 1.00000
Ti9 Ti 0.01799 0.51205 0.01464 1.00000
Ti10 Ti 0.78964 0.53997 0.24476 1.00000
Ti11 Ti 0.20362 0.46249 0.75539 1.00000
Ti12 Ti 0.45755 0.74635 0.20426 1.00000
Ti13 Ti 0.96381 0.75439 0.71059 1.00000
Ti14 Ti 0.24770 0.71185 0.45093 1.00000
Ti15 Ti 0.73741 0.79101 0.03235 1.00000
Ti16 Ti 0.71032 0.94581 0.74421 1.00000
N1 N 0.48975 0.26272 0.53944 1.00000
N2 N 0.73283 0.72070 0.77357 1.00000
N3 N 0.94875 0.22659 0.48941 1.00000
N4 N 0.00887 0.54904 0.77432 1.00000
N5 N 0.53920 0.27553 0.05053 1.00000
N6 N 0.22346 0.77637 0.23375 1.00000
N7 N 0.45894 0.72454 0.94668 1.00000
N8 N 0.95961 0.01202 0.73481 1.00000
N9 N 0.77458 0.04757 0.04239 1.00000
N10 N 0.99364 0.45111 0.22548 1.00000
N11 N 0.04792 0.77392 0.51201 1.00000
N12 N 0.23534 0.46054 0.00867 1.00000
N13 N 0.45106 0.96423 0.72465 1.00000
N14 N 0.26403 0.27244 0.22469 1.00000
N15 N 0.50838 0.73045 0.45828 1.00000
N16 N 0.72662 0.76390 0.27241 1.00000
O1 O 0.27614 0.23425 0.72478 1.00000
O2 O 0.54387 0.03941 0.27135 1.00000
O3 O 0.76464 0.53675 0.99032 1.00000
O4 O 0.22375 0.94822 0.95648 1.00000
O5 O 0.04462 0.99300 0.26966 1.00000
O6 O 0.77274 0.22734 0.76348 1.00000
O7 O 0.27724 0.50774 0.55123 1.00000
O8 O 0.72565 0.48987 0.45061 1.00000
