material

LiMn2O4

ID:

mp-757975


Material Details

Final Magnetic Moment
7.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.031 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.050 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.01 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
LiMn2O4
Band Gap
0.611 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 -1> <1 0 -1> 0.002 152.8
Ag (mp-124) <1 1 0> <1 0 0> 0.007 49.1
Au (mp-81) <1 1 0> <1 0 0> 0.008 49.1
Te2Mo (mp-602) <0 0 1> <1 0 -1> 0.014 152.8
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.014 147.2
Ga2O3 (mp-886) <1 0 -1> <1 0 -1> 0.015 152.8
Cu (mp-30) <1 1 0> <1 0 0> 0.015 147.2
WS2 (mp-224) <1 0 1> <0 1 0> 0.017 324.5
Au (mp-81) <1 0 0> <1 0 0> 0.022 245.3
C (mp-48) <1 0 1> <0 1 0> 0.024 180.3
InAs (mp-20305) <1 0 0> <1 0 -1> 0.037 152.8
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.037 270.9
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.038 152.8
GaN (mp-804) <1 1 1> <1 0 -1> 0.040 152.8
SiC (mp-8062) <1 0 0> <1 0 -1> 0.043 152.8
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.052 187.2
BN (mp-984) <1 0 0> <1 1 -1> 0.058 312.0
Si (mp-149) <1 0 0> <0 0 1> 0.069 270.9
Mg (mp-153) <1 1 1> <1 0 -1> 0.069 152.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.071 270.9
Mg (mp-153) <1 0 1> <1 1 -1> 0.075 187.2
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.075 152.8
Mg (mp-153) <1 0 0> <0 1 0> 0.076 216.3
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.077 203.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.078 270.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.078 135.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.084 245.3
InP (mp-20351) <1 0 0> <1 0 0> 0.088 245.3
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.089 360.5
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.092 152.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.097 147.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.100 182.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.105 270.9
C (mp-48) <1 0 0> <1 0 1> 0.106 213.5
Te2W (mp-22693) <0 1 1> <1 0 0> 0.108 294.3
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.117 152.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.119 243.5
SiC (mp-7631) <1 1 1> <1 1 -1> 0.120 249.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.122 252.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.132 67.7
InP (mp-20351) <1 1 1> <1 0 0> 0.138 245.3
Mg (mp-153) <0 0 1> <1 0 0> 0.138 245.3
NaCl (mp-22862) <1 0 0> <1 1 1> 0.139 225.3
CdS (mp-672) <0 0 1> <1 0 0> 0.143 245.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.143 67.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.143 245.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.143 245.3
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.148 216.3
AlN (mp-661) <1 1 1> <1 0 0> 0.150 196.2
C (mp-66) <1 1 0> <1 0 0> 0.151 147.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li6(NiO2)13 (mp-768104) 0.2574 0.051 3
Li(NiO2)2 (mp-771532) 0.2359 0.040 3
Mg(FeO2)2 (mvc-12557) 0.3058 0.584 3
MgCr2O4 (mvc-12547) 0.3100 1.911 3
MgMn2O4 (mvc-16834) 0.2444 0.680 3
Li2Fe3CuO8 (mp-782676) 0.2738 0.080 4
Li2Mn3CrO8 (mp-780542) 0.2399 1.004 4
Li2Co3NiO8 (mp-778768) 0.2753 0.018 4
Li2MnNi3O8 (mp-762850) 0.2803 0.055 4
Li2TiMn3O8 (mp-762614) 0.1805 0.072 4
Ni3O4 (mp-714961) 0.4989 0.000 2
Fe3O4 (mp-715614) 0.3439 0.468 2
Fe3O4 (mp-612405) 0.4737 0.876 2
Cr3O4 (mp-772696) 0.3143 0.082 2
Ni3O4 (mp-656887) 0.4751 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Spinel LiMn2O4 powder was prepared by a solid-state reaction. A mixed fine powder of Li2CO3 and MnCO3 in 1:4 mole ratio was heated at 600C for 6h, then calcined at 750C in air for 72h with inter [...]
The LiMn2O4-based active materials planned for the study were synthesized by adopting CAM solgel method, wherein the reaction proceeds in an acidic environment created by the addition of an organic a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiMn2O4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-6.8673 eV
Corrected Energy
-108.4833 eV
-108.4833 eV = -96.1416 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)