LaNbF7
Alexandria ALEXAlex-ID: agm024247640 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
Nb2F5 NbF5 LaF3
2025-02-04 14:15:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024247640).
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 agm024247640
data_agm024247640
_cell_length_a 6.27505
_cell_length_b 6.03617
_cell_length_c 8.73518
_cell_angle_alpha 90.00000
_cell_angle_beta 103.42507
_cell_angle_gamma 90.00000
_cell_volume 321.82398
_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
La1 La 0.64952 0.70300 0.69563 1.00000
La2 La 0.35048 0.20300 0.30437 1.00000
Nb1 Nb 0.81788 0.70274 0.22531 1.00000
Nb2 Nb 0.18212 0.20274 0.77469 1.00000
F1 F 0.50181 0.95540 0.50100 1.00000
F2 F 0.49819 0.45540 0.49900 1.00000
F3 F 0.41669 0.44311 0.79684 1.00000
F4 F 0.58331 0.94311 0.20316 1.00000
F5 F 0.41156 0.95712 0.79644 1.00000
F6 F 0.58844 0.45712 0.20356 1.00000
F7 F 0.94255 0.96761 0.75737 1.00000
F8 F 0.05745 0.46761 0.24263 1.00000
F9 F 0.77974 0.70290 0.99533 1.00000
F10 F 0.22026 0.20290 0.00467 1.00000
F11 F 0.86163 0.70241 0.45325 1.00000
F12 F 0.13837 0.20241 0.54675 1.00000
F13 F 0.94679 0.44275 0.75673 1.00000
F14 F 0.05321 0.94275 0.24327 1.00000
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