Ti5P3
Alexandria ALEXAlex-ID: agm005247064 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_2_spg62
Ti27P16 Ti3P2
2024-10-08 15:16:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247064).
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 agm005247064
data_agm005247064
_cell_length_a 5.01522
_cell_length_b 9.64097
_cell_length_c 10.18660
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 492.53771
_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 0.90999 0.25000 0.28371 1.00000
Ti2 Ti 0.78346 0.98638 0.90621 1.00000
Ti3 Ti 0.09154 0.25000 0.83446 1.00000
Ti4 Ti 0.09001 0.75000 0.71629 1.00000
Ti5 Ti 0.40846 0.25000 0.33446 1.00000
Ti6 Ti 0.71654 0.98638 0.40621 1.00000
Ti7 Ti 0.80151 0.25000 0.54994 1.00000
Ti8 Ti 0.19849 0.75000 0.45006 1.00000
Ti9 Ti 0.21654 0.01362 0.09379 1.00000
Ti10 Ti 0.59154 0.75000 0.66554 1.00000
Ti11 Ti 0.30151 0.75000 0.95006 1.00000
Ti12 Ti 0.71654 0.51362 0.40621 1.00000
Ti13 Ti 0.40999 0.75000 0.21629 1.00000
Ti14 Ti 0.59001 0.25000 0.78371 1.00000
Ti15 Ti 0.28346 0.01362 0.59379 1.00000
Ti16 Ti 0.28346 0.48638 0.59379 1.00000
Ti17 Ti 0.90846 0.75000 0.16554 1.00000
Ti18 Ti 0.21654 0.48638 0.09379 1.00000
Ti19 Ti 0.78346 0.51362 0.90621 1.00000
Ti20 Ti 0.69849 0.25000 0.04994 1.00000
P1 P 0.70739 0.75000 0.41404 1.00000
P2 P 0.78738 0.00717 0.65341 1.00000
P3 P 0.20739 0.25000 0.08596 1.00000
P4 P 0.28738 0.50717 0.84659 1.00000
P5 P 0.79261 0.75000 0.91404 1.00000
P6 P 0.21262 0.50717 0.34659 1.00000
P7 P 0.29261 0.25000 0.58596 1.00000
P8 P 0.71262 0.49283 0.15341 1.00000
P9 P 0.71262 0.00717 0.15341 1.00000
P10 P 0.78738 0.49283 0.65341 1.00000
P11 P 0.21262 0.99283 0.34659 1.00000
P12 P 0.28738 0.99283 0.84659 1.00000
