LiMn(SiO3)2
Alexandria ALEXAlex-ID: agm005231687 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
LiMn2O4 Mn7SiO12 Li2Si2O5 SiO2
2023-05-08 05:05:52.427614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231687).
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 agm005231687
data_agm005231687
_cell_length_a 6.69107
_cell_length_b 6.69107
_cell_length_c 5.31742
_cell_angle_alpha 73.76422
_cell_angle_beta 73.76422
_cell_angle_gamma 83.89131
_cell_volume 219.35040
_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 0.75158 0.24842 0.25000 1.00000
Li2 Li 0.24842 0.75158 0.75000 1.00000
Mn1 Mn 0.89564 0.10436 0.75000 1.00000
Mn2 Mn 0.10436 0.89564 0.25000 1.00000
Si1 Si 0.79407 0.61184 0.75944 1.00000
Si2 Si 0.61184 0.79407 0.25944 1.00000
Si3 Si 0.38816 0.20593 0.74056 1.00000
Si4 Si 0.20593 0.38816 0.24056 1.00000
O1 O 0.97350 0.79513 0.63539 1.00000
O2 O 0.88484 0.37695 0.84331 1.00000
O3 O 0.79513 0.97350 0.13539 1.00000
O4 O 0.65933 0.63933 0.53725 1.00000
O5 O 0.62305 0.11516 0.65669 1.00000
O6 O 0.63933 0.65933 0.03725 1.00000
O7 O 0.36067 0.34067 0.96275 1.00000
O8 O 0.37695 0.88484 0.34331 1.00000
O9 O 0.34067 0.36067 0.46275 1.00000
O10 O 0.20487 0.02650 0.86461 1.00000
O11 O 0.11516 0.62305 0.15669 1.00000
O12 O 0.02650 0.20487 0.36461 1.00000
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