Na4LaF12
Alexandria ALEXAlex-ID: agm099458809 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1008_spg1
NaF3 NaLaF4 NaF
2025-04-22 03:07:01
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099458809).
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 agm099458809
data_agm099458809
_cell_length_a 4.37672
_cell_length_b 7.46445
_cell_length_c 8.15435
_cell_angle_alpha 76.77875
_cell_angle_beta 98.17319
_cell_angle_gamma 94.63178
_cell_volume 256.38397
_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 0.13259 0.02116 0.14514 1.00000
Na2 Na 0.66013 0.74427 0.51969 1.00000
Na3 Na 0.39670 0.64796 0.93699 1.00000
Na4 Na 0.98870 0.43904 0.31987 1.00000
La1 La 0.52597 0.15736 0.69236 1.00000
F1 F 0.20794 0.95273 0.89397 1.00000
F2 F 0.47722 0.04809 0.40889 1.00000
F3 F 0.54917 0.47255 0.73354 1.00000
F4 F 0.47128 0.43116 0.19041 1.00000
F5 F 0.62138 0.10496 0.99551 1.00000
F6 F 0.50197 0.45743 0.46137 1.00000
F7 F 0.88789 0.69673 0.10239 1.00000
F8 F 0.21903 0.89323 0.57868 1.00000
F9 F 0.01015 0.24273 0.59394 1.00000
F10 F 0.07781 0.33445 0.07985 1.00000
F11 F 0.76090 0.85523 0.76636 1.00000
F12 F 0.01115 0.75094 0.33103 1.00000
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