YTiF7
Alexandria ALEXAlex-ID: agm024284821 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_7_spg14
YTiF7
2024-09-26 06:16:04.621331
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024284821).
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 agm024284821
data_agm024284821
_cell_length_a 5.54663
_cell_length_b 8.86624
_cell_length_c 11.88579
_cell_angle_alpha 62.24145
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 517.24907
_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
Y1 Y 0.74069 0.18873 0.23477 1.00000
Y2 Y 0.24069 0.81127 0.26523 1.00000
Y3 Y 0.25931 0.81127 0.76523 1.00000
Y4 Y 0.75931 0.18873 0.73477 1.00000
Ti1 Ti 0.74312 0.72512 0.04403 1.00000
Ti2 Ti 0.24312 0.27488 0.45597 1.00000
Ti3 Ti 0.25688 0.27488 0.95597 1.00000
Ti4 Ti 0.75688 0.72512 0.54403 1.00000
F1 F 0.44820 0.29192 0.57533 1.00000
F2 F 0.94820 0.70808 0.92467 1.00000
F3 F 0.55180 0.70808 0.42467 1.00000
F4 F 0.05180 0.29192 0.07533 1.00000
F5 F 0.46180 0.71676 0.95514 1.00000
F6 F 0.96180 0.28324 0.54486 1.00000
F7 F 0.53820 0.28324 0.04486 1.00000
F8 F 0.03820 0.71676 0.45514 1.00000
F9 F 0.76937 0.48530 0.63901 1.00000
F10 F 0.26937 0.51470 0.86099 1.00000
F11 F 0.23063 0.51470 0.36099 1.00000
F12 F 0.73063 0.48530 0.13901 1.00000
F13 F 0.76089 0.96349 0.44876 1.00000
F14 F 0.26089 0.03651 0.05124 1.00000
F15 F 0.23911 0.03651 0.55124 1.00000
F16 F 0.73911 0.96349 0.94876 1.00000
F17 F 0.98904 0.26848 0.86015 1.00000
F18 F 0.48904 0.73152 0.63985 1.00000
F19 F 0.01096 0.73152 0.13985 1.00000
F20 F 0.51096 0.26848 0.36015 1.00000
F21 F 0.04171 0.25654 0.33224 1.00000
F22 F 0.54171 0.74346 0.16776 1.00000
F23 F 0.95829 0.74346 0.66776 1.00000
F24 F 0.45829 0.25654 0.83224 1.00000
F25 F 0.41425 0.02849 0.27091 1.00000
F26 F 0.91425 0.97151 0.22909 1.00000
F27 F 0.58575 0.97151 0.72909 1.00000
F28 F 0.08575 0.02849 0.77091 1.00000
