Li3Mn3O5F3
Alexandria ALEXAlex-ID: agm005281768 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B3C3D5_5_spg1
Mn2O3 MnO2 LiF
2024-10-17 18:33:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005281768).
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}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005281768
data_agm005281768
_cell_length_a 6.34079
_cell_length_b 6.00108
_cell_length_c 6.04963
_cell_angle_alpha 64.23197
_cell_angle_beta 51.67336
_cell_angle_gamma 64.02849
_cell_volume 157.94671
_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 0.45899 0.03028 0.01852 1.00000
Li2 Li 0.90844 0.22863 0.28692 1.00000
Li3 Li 0.51350 0.48069 0.06567 1.00000
Mn1 Mn 0.15862 0.13638 0.66374 1.00000
Mn2 Mn 0.18978 0.61671 0.65168 1.00000
Mn3 Mn 0.84406 0.74259 0.38909 1.00000
O1 O 0.16639 0.49743 0.42244 1.00000
O2 O 0.73009 0.14522 0.98787 1.00000
O3 O 0.15520 0.97847 0.44606 1.00000
O4 O 0.19589 0.26828 0.87430 1.00000
O5 O 0.65245 0.11063 0.29044 1.00000
F1 F 0.65161 0.52490 0.41684 1.00000
F2 F 0.67539 0.75464 0.82940 1.00000
F3 F 0.19960 0.73512 0.90702 1.00000
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