NaTiH2OF5
Alexandria ALEXAlex-ID: agm006339341 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E5_45_spg5
Na2TiF6 TiH8(OF2)3 NaTiF5 TiO2
2024-05-09 19:29:21.772054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339341).
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
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# CIF generated by HEAS from Alexandria entry agm006339341
data_agm006339341
_cell_length_a 6.12113
_cell_length_b 6.12113
_cell_length_c 7.70210
_cell_angle_alpha 81.33328
_cell_angle_beta 81.33328
_cell_angle_gamma 68.00327
_cell_volume 263.11954
_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
Na1 Na 0.24640 0.28276 0.77395 1.00000
Na2 Na 0.71724 0.75360 0.22605 1.00000
Ti1 Ti 0.24244 0.75756 0.00000 1.00000
Ti2 Ti 0.76621 0.23379 0.50000 1.00000
H1 H 0.11386 0.80888 0.41456 1.00000
H2 H 0.19112 0.88614 0.58544 1.00000
H3 H 0.81254 0.11967 0.91181 1.00000
H4 H 0.88033 0.18746 0.08819 1.00000
O1 O 0.07214 0.92786 0.50000 1.00000
O2 O 0.92844 0.07156 0.00000 1.00000
F1 F 0.05993 0.61511 0.91847 1.00000
F2 F 0.11812 0.69167 0.23396 1.00000
F3 F 0.64677 0.04008 0.40991 1.00000
F4 F 0.49742 0.50258 0.50000 1.00000
F5 F 0.30833 0.88188 0.76604 1.00000
F6 F 0.66013 0.14258 0.73497 1.00000
F7 F 0.50588 0.49412 0.00000 1.00000
F8 F 0.38489 0.94007 0.08153 1.00000
F9 F 0.85742 0.33987 0.26503 1.00000
F10 F 0.95992 0.35323 0.59009 1.00000
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