TiF5
Alexandria ALEXAlex-ID: agm010161650 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_1699_spg2
Ti2F13 TiF4
2024-03-14 23:23:12.627178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010161650).
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}
}
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# CIF generated by HEAS from Alexandria entry agm010161650
data_agm010161650
_cell_length_a 5.51877
_cell_length_b 5.82525
_cell_length_c 7.65750
_cell_angle_alpha 111.53375
_cell_angle_beta 106.56047
_cell_angle_gamma 88.82279
_cell_volume 218.51542
_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 0.15512 0.87390 0.75710 1.00000
Ti2 Ti 0.84488 0.12610 0.24290 1.00000
F1 F 0.30854 0.88662 0.58842 1.00000
F2 F 0.69146 0.11338 0.41158 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.50000 0.00000 0.00000 1.00000
F5 F 0.30517 0.63556 0.85130 1.00000
F6 F 0.69483 0.36444 0.14870 1.00000
F7 F 0.86408 0.70218 0.60200 1.00000
F8 F 0.13592 0.29782 0.39800 1.00000
F9 F 0.07965 0.20435 0.83890 1.00000
F10 F 0.92035 0.79565 0.16110 1.00000
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