Li4Mn3CoO8
Alexandria ALEXAlex-ID: agm005282018 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_87_spg2
LiCoO2 LiMnO2
2023-05-07 04:16:29.901589
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282018).
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 agm005282018
data_agm005282018
_cell_length_a 3.07680
_cell_length_b 6.08212
_cell_length_c 8.15497
_cell_angle_alpha 90.42015
_cell_angle_beta 91.25819
_cell_angle_gamma 96.31258
_cell_volume 151.63840
_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 0.00000 0.50000 0.00000 1.00000
Li2 Li 0.49535 0.75135 0.24634 1.00000
Li3 Li 0.50465 0.24865 0.75366 1.00000
Li4 Li 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.50194 0.24561 0.24771 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
Mn3 Mn 0.49806 0.75439 0.75229 1.00000
Co1 Co 0.00000 0.00000 0.00000 1.00000
O1 O 0.52449 0.76473 0.99156 1.00000
O2 O 0.02535 0.00490 0.23546 1.00000
O3 O 0.02643 0.50955 0.74105 1.00000
O4 O 0.52913 0.25530 0.48910 1.00000
O5 O 0.47551 0.23527 0.00844 1.00000
O6 O 0.97357 0.49045 0.25895 1.00000
O7 O 0.97465 0.99510 0.76454 1.00000
O8 O 0.47087 0.74470 0.51090 1.00000
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