Ti4HO2
Alexandria ALEXAlex-ID: agm007286751 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1276_spg24
Ti2O TiH2 TiO
2024-05-09 22:04:03.419755
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007286751).
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 agm007286751
data_agm007286751
_cell_length_a 5.63612
_cell_length_b 5.63612
_cell_length_c 6.03637
_cell_angle_alpha 75.46073
_cell_angle_beta 75.46073
_cell_angle_gamma 117.53331
_cell_volume 148.77640
_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 0.45370 0.46555 0.83624 1.00000
Ti2 Ti 0.46555 0.45370 0.33624 1.00000
Ti3 Ti 0.95224 0.96158 0.83469 1.00000
Ti4 Ti 0.96158 0.95224 0.33469 1.00000
Ti5 Ti 0.03659 0.54594 0.66604 1.00000
Ti6 Ti 0.05146 0.53955 0.16447 1.00000
Ti7 Ti 0.53955 0.05146 0.66447 1.00000
Ti8 Ti 0.54594 0.03659 0.16604 1.00000
H1 H 0.24969 0.99941 0.49920 1.00000
H2 H 0.99941 0.24969 0.99920 1.00000
O1 O 0.50181 0.74835 0.50159 1.00000
O2 O 0.25291 0.99955 0.99922 1.00000
O3 O 0.99955 0.25291 0.49922 1.00000
O4 O 0.74835 0.50181 0.00159 1.00000
获取直接链接