LiCuCO3F
Alexandria ALEXAlex-ID: agm005233967 · 空间群: Pmc2_1 (#26)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE3_23_spg26
CuO LiF CO2
2023-05-06 16:24:16.784897
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233967).
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 agm005233967
data_agm005233967
_cell_length_a 3.49531
_cell_length_b 4.64475
_cell_length_c 9.35611
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 151.89481
_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 0.50000 0.27629 0.55380 1.00000
Li2 Li 0.50000 0.72371 0.05380 1.00000
Cu1 Cu 0.00000 0.20621 0.23989 1.00000
Cu2 Cu 0.00000 0.79379 0.73989 1.00000
C1 C 0.00000 0.74657 0.42933 1.00000
C2 C 0.00000 0.25343 0.92933 1.00000
O1 O 0.00000 0.40118 0.04895 1.00000
O2 O 0.00000 0.02872 0.43328 1.00000
O3 O 0.00000 0.61664 0.30967 1.00000
O4 O 0.00000 0.59882 0.54895 1.00000
O5 O 0.00000 0.38336 0.80967 1.00000
O6 O 0.00000 0.97128 0.93328 1.00000
F1 F 0.50000 0.01860 0.18527 1.00000
F2 F 0.50000 0.98140 0.68527 1.00000
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