material

LiMnCoO4

ID:

mp-768015

DOI:

10.17188/1298123


Material Details

Final Magnetic Moment
10.000 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
-1.812 eV

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

Energy Above Hull / Atom
0.026 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
4.35 g/cm3

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

Decomposes To
Li5Mn7O16 + Co3O4 + Li2MnCo3O8
Band Gap
0.000 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.007 232.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.018 165.7
MoSe2 (mp-1634) <1 1 0> <0 1 1> 0.024 176.9
Ge (mp-32) <1 0 0> <0 0 1> 0.024 33.1
C (mp-66) <1 0 0> <0 0 1> 0.025 165.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.027 33.1
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.028 146.4
C (mp-48) <0 0 1> <0 1 0> 0.034 146.4
ZnO (mp-2133) <1 1 0> <0 1 0> 0.035 243.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.036 33.1
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.038 243.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.038 33.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.043 66.3
BN (mp-984) <0 0 1> <0 0 1> 0.047 265.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.049 138.6
AlN (mp-661) <1 0 1> <0 1 0> 0.051 195.1
LiF (mp-1138) <1 1 0> <0 1 1> 0.052 118.0
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.055 277.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.056 207.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.056 165.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.057 331.4
MgO (mp-1265) <1 0 0> <0 1 0> 0.061 146.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.066 265.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.067 138.6
MoSe2 (mp-1634) <1 1 1> <0 1 1> 0.069 176.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.069 341.5
SiC (mp-7631) <1 0 1> <0 1 1> 0.072 235.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.073 132.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.093 138.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.093 132.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.097 207.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.099 165.7
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.105 207.9
Cu (mp-30) <1 0 0> <0 0 1> 0.107 66.3
C (mp-66) <1 1 0> <1 0 1> 0.109 178.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.113 265.1
BN (mp-984) <1 1 0> <0 1 1> 0.113 235.9
Si (mp-149) <1 0 0> <0 0 1> 0.119 265.1
PbS (mp-21276) <1 0 0> <0 1 0> 0.123 146.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.123 265.1
BN (mp-984) <1 0 1> <0 0 1> 0.123 265.1
BN (mp-984) <1 1 1> <1 0 0> 0.124 344.7
CdS (mp-672) <1 1 1> <0 0 1> 0.124 265.1
TiO2 (mp-390) <1 0 1> <0 1 1> 0.126 118.0
Fe2O3 (mp-24972) <1 0 1> <0 1 1> 0.133 294.9
AlN (mp-661) <0 0 1> <0 0 1> 0.133 265.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.134 138.6
Al (mp-134) <1 0 0> <0 0 1> 0.135 33.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.136 243.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.138 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
240 82 53 -0 -0 0
82 183 92 -0 -0 0
53 92 211 -0 -0 0
-0 -0 -0 71 0 -0
-0 -0 -0 0 16 -0
0 0 0 -0 -0 77
Compliance Tensor Sij (10-12Pa-1)
4.9 -2 -0.4 0 0 0
-2 7.8 -2.9 0 0 0
-0.4 -2.9 6.1 0 0 0
0 0 0 14.2 0 0
0 0 0 0 63.6 0
0 0 0 0 0 13
Shear Modulus GV
60 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
2.36
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
17
U Values
Mn: 3.9 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv Co O
Final Energy/Atom
-6.3206 eV
Corrected Energy
-101.2158 eV
-101.2158 eV = -88.4877 eV (uncorrected energy) - 7.1097 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • supplementary compounds from MIT matgen database

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)