LiMn16O32
Alexandria ALEXAlex-ID: agm005240167 · Space group: Pm (#6)
Basic Information
Formula
LiMn16O32
Alex-ID
agm005240167
Elements
3
Sites
49
Space group
Pm (#6)
Crystal system
monoclinic
Volume
579.01
ų
Cell a
5.8850
Å
Cell b
9.7971
Å
Cell c
10.0433
Å
α angle
89.29
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiMn16O32
Li
1.00 · 2.0%
Mn
16.00 · 32.7%
O
32.00 · 65.3%
Energy & Stability
Energy above hull
0.0055
eV/atom
Formation energy
-1.8242
eV/atom
Corrected total energy
-396.6740
eV
Raw total energy
-347.3071
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.8948
Total magnetisation
49.0000
μB
Additional Information
Prototype ID
AB16C32_4_spg6
Decomposition
Mn2O3 Li4Mn5O12 MnO2
Computed at
2022-12-15 14:37:27.105517
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240167).
Reference
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
BibTeX
@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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005240167
data_agm005240167
_cell_length_a 5.88497
_cell_length_b 9.79705
_cell_length_c 10.04330
_cell_angle_alpha 89.29185
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 579.00611
_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 0.49014 0.42602 1.00000
Mn1 Mn 0.74910 0.16869 0.34932 1.00000
Mn2 Mn 0.25090 0.16869 0.34932 1.00000
Mn3 Mn 0.74956 0.34685 0.83240 1.00000
Mn4 Mn 0.25044 0.34685 0.83240 1.00000
Mn5 Mn 0.25100 0.65249 0.16178 1.00000
Mn6 Mn 0.74900 0.65249 0.16178 1.00000
Mn7 Mn 0.25020 0.83168 0.64703 1.00000
Mn8 Mn 0.74980 0.83168 0.64703 1.00000
Mn9 Mn 0.50000 0.66866 0.84808 1.00000
Mn10 Mn 0.00000 0.66840 0.84872 1.00000
Mn11 Mn 0.50000 0.84548 0.33341 1.00000
Mn12 Mn 0.00000 0.84684 0.33414 1.00000
Mn13 Mn 0.50000 0.15372 0.66276 1.00000
Mn14 Mn 0.00000 0.15306 0.66288 1.00000
Mn15 Mn 0.50000 0.33023 0.14658 1.00000
Mn16 Mn 0.00000 0.33022 0.14460 1.00000
O1 O 0.50000 0.95748 0.65351 1.00000
O2 O 0.00000 0.95723 0.65347 1.00000
O3 O 0.50000 0.67285 0.04032 1.00000
O4 O 0.00000 0.67229 0.04069 1.00000
O5 O 0.50000 0.32695 0.95443 1.00000
O6 O 0.00000 0.32664 0.95405 1.00000
O7 O 0.50000 0.04206 0.34285 1.00000
O8 O 0.00000 0.04260 0.34276 1.00000
O9 O 0.24961 0.45627 0.15553 1.00000
O10 O 0.75039 0.45627 0.15553 1.00000
O11 O 0.24992 0.17605 0.54081 1.00000
O12 O 0.75008 0.17605 0.54081 1.00000
O13 O 0.75024 0.82373 0.45574 1.00000
O14 O 0.24976 0.82373 0.45574 1.00000
O15 O 0.74997 0.54286 0.84029 1.00000
O16 O 0.25003 0.54286 0.84029 1.00000
O17 O 0.75034 0.79886 0.83866 1.00000
O18 O 0.24966 0.79886 0.83866 1.00000
O19 O 0.24905 0.84521 0.20609 1.00000
O20 O 0.75095 0.84521 0.20609 1.00000
O21 O 0.24956 0.20029 0.15703 1.00000
O22 O 0.75044 0.20029 0.15703 1.00000
O23 O 0.75003 0.15329 0.79006 1.00000
O24 O 0.24997 0.15329 0.79006 1.00000
O25 O 0.50000 0.30053 0.33887 1.00000
O26 O 0.00000 0.30567 0.34036 1.00000
O27 O 0.50000 0.34810 0.70465 1.00000
O28 O 0.00000 0.34854 0.70297 1.00000
O29 O 0.50000 0.70075 0.65602 1.00000
O30 O 0.00000 0.69926 0.65521 1.00000
O31 O 0.50000 0.64918 0.28967 1.00000
O32 O 0.00000 0.64653 0.29380 1.00000
