Basic Information
Formula
LiMn16O32
MP-ID
mp-1003549
Elements
3
Sites
49
Density
4.0015
g/cm³
Volume
580.11
ų
Cell a
5.8797
Å
Cell b
9.9076
Å
Cell c
9.9586
Å
α Angle
89.78
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.58 | 7.0372 | 100.0 | (0,1,1) |
| 12.63 | 7.0101 | 99.1 | (0,1,-1) |
| 17.81 | 4.9793 | 83.1 | (0,0,2) |
| 17.91 | 4.9538 | 85.6 | (0,2,0) |
| 25.31 | 3.5186 | 2.0 | (0,2,2) |
| 25.41 | 3.5051 | 2.1 | (0,2,-2) |
| 28.32 | 3.1512 | 12.5 | (0,1,3) |
| 28.39 | 3.1439 | 39.2 | (0,1,-3) |
| 28.44 | 3.1383 | 40.3 | (0,3,1) |
| 28.51 | 3.1310 | 13.0 | (0,3,-1) |
| 36.08 | 2.4896 | 24.0 | (0,0,4) |
| 36.27 | 2.4769 | 21.8 | (0,4,0) |
| 36.62 | 2.4539 | 45.2 | (2,1,2) |
| 36.66 | 2.4516 | 19.8 | (2,2,1) |
| 36.66 | 2.4516 | 21.5 | (2,1,-2) |
| 36.69 | 2.4493 | 46.5 | (2,2,-1) |
| 38.37 | 2.3457 | 11.6 | (0,3,3) |
| 38.53 | 2.3367 | 10.7 | (0,3,-3) |
| 40.62 | 2.2211 | 4.1 | (0,4,2) |
| 40.62 | 2.2211 | 3.5 | (0,2,-4) |
| 41.01 | 2.2008 | 16.7 | (2,0,3) |
| 41.11 | 2.1958 | 16.2 | (2,3,0) |
| 45.12 | 2.0094 | 1.1 | (2,2,-3) |
| 46.47 | 1.9541 | 1.3 | (0,1,5) |
Energy Properties
Formation Energy/atom
-1.83654
eV/atom
Energy/atom
-8.09850
eV/atom
Energy above Hull
0.0218
eV/atom
Uncorrected Energy
-7.1052
eV/atom
Volume/atom
11.84
ų
c/a Ratio
1.6937
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.9995
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.084470
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.653
Element Family
Metalloid-Nonmetal
Solute Fraction
0.347
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7231
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.0122
J/mol·K
Ω Parameter
4.2988
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.132%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9190
smaller = more stable mixing
VEC
4.918
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.757
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6582
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1003549
Reference Citation
The crystal structure and related material properties of LiMn16O32 were obtained from the Materials Project database (MP-ID: mp-1003549, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_LiMn16O32
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87965200
_cell_length_b 9.90757000
_cell_length_c 9.95857819
_cell_angle_alpha 89.77883839
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn16O32
_chemical_formula_sum 'Li1 Mn16 O32'
_cell_volume 580.11336852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.48912200 0.42157700 1.0
Mn Mn1 1 0.74931100 0.16745100 0.34811000 1.0
Mn Mn2 1 0.25068900 0.16745100 0.34811000 1.0
Mn Mn3 1 0.74938300 0.34852700 0.83109300 1.0
Mn Mn4 1 0.25061700 0.34852700 0.83109300 1.0
Mn Mn5 1 0.25093300 0.65051800 0.16298800 1.0
Mn Mn6 1 0.74906700 0.65051800 0.16298800 1.0
Mn Mn7 1 0.25031100 0.83376300 0.64868500 1.0
Mn Mn8 1 0.74968900 0.83376300 0.64868500 1.0
Mn Mn9 1 0.50000000 0.66669100 0.84628600 1.0
Mn Mn10 1 0.00000000 0.66661200 0.84702000 1.0
Mn Mn11 1 0.50000000 0.84737600 0.33218000 1.0
Mn Mn12 1 0.00000000 0.84861700 0.33310000 1.0
Mn Mn13 1 0.50000000 0.15196600 0.66449200 1.0
Mn Mn14 1 0.00000000 0.15150600 0.66454500 1.0
Mn Mn15 1 0.50000000 0.33212300 0.14887800 1.0
Mn Mn16 1 0.00000000 0.33152500 0.14608900 1.0
O O17 1 0.50000000 0.95751900 0.66126400 1.0
O O18 1 0.00000000 0.95737600 0.66104500 1.0
O O19 1 0.50000000 0.66513900 0.03974300 1.0
O O20 1 0.00000000 0.66495200 0.04006200 1.0
O O21 1 0.50000000 0.33486800 0.95424100 1.0
O O22 1 0.00000000 0.33432100 0.95376800 1.0
O O23 1 0.50000000 0.04180700 0.33779800 1.0
O O24 1 0.00000000 0.04253700 0.33798100 1.0
O O25 1 0.24919900 0.45614000 0.16238100 1.0
O O26 1 0.75080100 0.45614000 0.16238100 1.0
O O27 1 0.25011700 0.16963100 0.54173300 1.0
O O28 1 0.74988300 0.16963100 0.54173300 1.0
O O29 1 0.75000300 0.83015000 0.45622500 1.0
O O30 1 0.24999700 0.83015000 0.45622500 1.0
O O31 1 0.75009100 0.54298400 0.83198700 1.0
O O32 1 0.24990900 0.54298400 0.83198700 1.0
O O33 1 0.75033100 0.79570400 0.84098000 1.0
O O34 1 0.24966900 0.79570400 0.84098000 1.0
O O35 1 0.24889200 0.84237800 0.20360500 1.0
O O36 1 0.75110800 0.84237800 0.20360500 1.0
O O37 1 0.24974600 0.20316800 0.15491000 1.0
O O38 1 0.75025400 0.20316800 0.15491000 1.0
O O39 1 0.75009600 0.15604300 0.79299400 1.0
O O40 1 0.24990400 0.15604300 0.79299400 1.0
O O41 1 0.50000000 0.29857700 0.34086700 1.0
O O42 1 0.00000000 0.30385000 0.34211500 1.0
O O43 1 0.50000000 0.34517700 0.70211100 1.0
O O44 1 0.00000000 0.34566600 0.70055300 1.0
O O45 1 0.50000000 0.70428500 0.65363200 1.0
O O46 1 0.00000000 0.70296400 0.65294100 1.0
O O47 1 0.50000000 0.65073700 0.29129100 1.0
O O48 1 0.00000000 0.64772300 0.29535100 1.0
