NdTiF7
Alexandria ALEXAlex-ID: agm024203293 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
NdTiF7
2024-10-15 21:28:22.154800
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024203293).
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 agm024203293
data_agm024203293
_cell_length_a 5.68336
_cell_length_b 6.13399
_cell_length_c 8.28066
_cell_angle_alpha 77.69664
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 282.04761
_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
Nd1 Nd 0.69951 0.83810 0.19008 1.00000
Nd2 Nd 0.19951 0.16190 0.80992 1.00000
Ti1 Ti 0.71102 0.69130 0.72213 1.00000
Ti2 Ti 0.21102 0.30870 0.27787 1.00000
F1 F 0.87205 0.07114 0.97249 1.00000
F2 F 0.37205 0.92886 0.02751 1.00000
F3 F 0.44304 0.53154 0.27243 1.00000
F4 F 0.94304 0.46846 0.72757 1.00000
F5 F 0.97801 0.53630 0.25730 1.00000
F6 F 0.47801 0.46370 0.74270 1.00000
F7 F 0.98581 0.07953 0.28936 1.00000
F8 F 0.48581 0.92047 0.71064 1.00000
F9 F 0.70223 0.73326 0.48993 1.00000
F10 F 0.20223 0.26674 0.51007 1.00000
F11 F 0.72392 0.64779 0.95410 1.00000
F12 F 0.22392 0.35221 0.04590 1.00000
F13 F 0.46077 0.09938 0.29560 1.00000
F14 F 0.96077 0.90062 0.70440 1.00000
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