LiMn4O6
Alexandria ALEXAlex-ID: agm006106643 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6_381_spg15
LiMnO2 Mn3O4
2023-10-06 11:00:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006106643).
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 agm006106643
data_agm006106643
_cell_length_a 6.11871
_cell_length_b 5.42264
_cell_length_c 9.51149
_cell_angle_alpha 74.09388
_cell_angle_beta 71.23735
_cell_angle_gamma 55.65452
_cell_volume 244.98127
_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 0.88401 0.67551 0.33712 1.00000
Li2 Li 0.10335 0.17551 0.83712 1.00000
Mn1 Mn 0.49290 0.92638 0.58673 1.00000
Mn2 Mn 0.99399 0.42638 0.08673 1.00000
Mn3 Mn 0.81663 0.18303 0.48938 1.00000
Mn4 Mn 0.51095 0.68303 0.98938 1.00000
Mn5 Mn 0.17019 0.66885 0.68402 1.00000
Mn6 Mn 0.47694 0.16885 0.18402 1.00000
Mn7 Mn 0.63829 0.17628 0.83664 1.00000
Mn8 Mn 0.34879 0.67628 0.33664 1.00000
O1 O 0.25121 0.60910 0.15823 1.00000
O2 O 0.98146 0.10910 0.65823 1.00000
O3 O 0.57217 0.61824 0.48440 1.00000
O4 O 0.32520 0.11824 0.98440 1.00000
O5 O 0.58435 0.15650 0.38893 1.00000
O6 O 0.87022 0.65650 0.88893 1.00000
O7 O 0.73654 0.24279 0.01494 1.00000
O8 O 0.00573 0.74279 0.51494 1.00000
O9 O 0.11724 0.19576 0.28458 1.00000
O10 O 0.40242 0.69576 0.78458 1.00000
O11 O 0.41454 0.23377 0.68922 1.00000
O12 O 0.66248 0.73377 0.18922 1.00000
