Li2CrO3
Alexandria ALEXAlex-ID: agm005228080 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_5_spg15
Li3CrO4 LiCrO2
2023-04-21 15:18:05.477990
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228080).
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 agm005228080
data_agm005228080
_cell_length_a 5.03653
_cell_length_b 5.03653
_cell_length_c 5.02361
_cell_angle_alpha 78.72203
_cell_angle_beta 78.72203
_cell_angle_gamma 117.58114
_cell_volume 104.59625
_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 0.24650 0.73559 0.50918 1.00000
Li2 Li 0.56012 0.39586 0.49270 1.00000
Li3 Li 0.39586 0.56012 0.99270 1.00000
Li4 Li 0.73559 0.24650 0.00918 1.00000
Cr1 Cr 0.91035 0.09221 0.49805 1.00000
Cr2 Cr 0.09221 0.91035 0.99805 1.00000
O1 O 0.28993 0.13814 0.24806 1.00000
O2 O 0.13814 0.28993 0.74806 1.00000
O3 O 0.98958 0.48143 0.27061 1.00000
O4 O 0.71031 0.84758 0.28359 1.00000
O5 O 0.48143 0.98958 0.77061 1.00000
O6 O 0.84758 0.71031 0.78359 1.00000
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