LiCu6OF11
Alexandria ALEXAlex-ID: agm005233153 · 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
ABC6D11_7_spg1
Li2CuF4 CuF2 CuO
2023-05-07 23:13:56.756770
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233153).
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 agm005233153
data_agm005233153
_cell_length_a 4.78797
_cell_length_b 5.40046
_cell_length_c 8.63854
_cell_angle_alpha 85.07691
_cell_angle_beta 88.09457
_cell_angle_gamma 88.03909
_cell_volume 222.31133
_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
Li1 Li 0.02596 0.33074 0.15756 1.00000
Cu1 Cu 0.00810 0.94119 0.98258 1.00000
Cu2 Cu 0.56280 0.44429 0.94478 1.00000
Cu3 Cu 0.00177 0.33628 0.66747 1.00000
Cu4 Cu 0.52296 0.81790 0.66637 1.00000
Cu5 Cu 0.50747 0.19465 0.34465 1.00000
Cu6 Cu 0.02389 0.70722 0.34815 1.00000
O1 O 0.71328 0.52884 0.74479 1.00000
F1 F 0.20395 0.25909 0.94738 1.00000
F2 F 0.81332 0.04370 0.74893 1.00000
F3 F 0.31830 0.76799 0.89417 1.00000
F4 F 0.30695 0.12716 0.59280 1.00000
F5 F 0.20123 0.62004 0.58189 1.00000
F6 F 0.83259 0.38586 0.38619 1.00000
F7 F 0.70031 0.88698 0.43254 1.00000
F8 F 0.31962 0.49724 0.24843 1.00000
F9 F 0.72011 0.14853 0.08771 1.00000
F10 F 0.20081 0.01156 0.26402 1.00000
F11 F 0.83603 0.63823 0.06896 1.00000
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