material

LiMnO2

ID:

mp-775236

DOI:

10.17188/1302955


Material Details

Final Magnetic Moment
4.000 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
-2.157 eV

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

Energy Above Hull / Atom
0.001 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
4.06 g/cm3

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

Decomposes To
LiMnO2
Band Gap
1.251 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/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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 0> <1 0 1> 0.002 211.4
DyScO3 (mp-31120) <1 0 1> <1 0 -1> 0.003 167.0
AlN (mp-661) <1 1 0> <1 0 0> 0.008 108.5
AlN (mp-661) <1 1 1> <1 0 0> 0.008 170.4
BN (mp-984) <1 1 1> <1 0 0> 0.012 170.4
TbScO3 (mp-31119) <1 0 1> <1 0 -1> 0.013 167.0
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.013 240.7
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.013 66.8
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.014 66.8
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.014 92.7
TeO2 (mp-2125) <1 0 1> <1 0 -1> 0.015 233.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.015 108.5
SiC (mp-7631) <1 1 1> <1 1 0> 0.020 247.3
BaTiO3 (mp-5986) <1 0 1> <1 0 -1> 0.023 116.9
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.027 201.4
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.037 264.2
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.048 299.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.050 31.0
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.051 79.3
Ge (mp-32) <1 0 0> <1 0 -1> 0.053 33.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.054 211.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 -1> 0.054 66.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.060 263.4
LiF (mp-1138) <1 1 1> <1 0 -1> 0.061 116.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.063 108.5
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.064 247.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.072 154.9
GaAs (mp-2534) <1 0 0> <1 0 -1> 0.072 33.4
GdScO3 (mp-5690) <1 0 1> <1 0 -1> 0.081 167.0
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.082 225.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.083 263.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.092 263.4
ZnSe (mp-1190) <1 0 0> <1 0 -1> 0.093 33.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.098 185.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.102 92.7
SiC (mp-7631) <1 1 0> <1 0 0> 0.113 247.9
BN (mp-984) <0 0 1> <0 1 1> 0.113 124.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.114 31.0
WS2 (mp-224) <1 0 1> <0 1 1> 0.114 93.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.115 31.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.118 154.9
GaN (mp-804) <0 0 1> <0 0 1> 0.119 141.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.122 173.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.125 216.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.126 216.4
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.128 267.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.128 139.4
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 0.130 133.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.135 185.9
Mg (mp-153) <1 0 1> <1 0 0> 0.140 93.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 48 52 0 1 0
48 356 57 0 -14 0
52 57 132 0 31 0
0 0 0 62 0 -14
1 -14 31 0 51 0
0 0 0 -14 0 63
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.3 -2.3 0 1.2 0
-0.3 3.2 -1.7 0 2 0
-2.3 -1.7 10.9 0 -7.2 0
0 0 0 17 0 3.8
1.2 2 -7.2 0 24.7 0
0 0 0 3.8 0 16.8
Shear Modulus GV
71 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
92 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
1.65
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
108
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Li_sv Mn_pv O
Final Energy/Atom
-6.6206 eV
Corrected Energy
-29.5679 eV
-29.5679 eV = -26.4824 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)