material

LiMnO2

ID:

mp-37620

DOI:

10.17188/1207387


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
-2.158 eV

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

Energy Above Hull / Atom
0.000 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
4.16 g/cm3

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

Decomposes To
Stable
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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

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

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 1 1> <1 0 0> 0.000 249.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 88.4
InP (mp-20351) <1 0 0> <0 0 1> 0.007 35.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.007 88.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.008 318.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.010 265.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 88.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.014 194.4
Ni (mp-23) <1 0 0> <0 0 1> 0.016 159.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.016 229.7
InP (mp-20351) <1 1 0> <1 1 0> 0.020 50.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.023 159.0
CdS (mp-672) <1 0 1> <0 0 1> 0.023 194.4
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.027 159.3
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.029 159.0
Mg (mp-153) <1 0 0> <1 0 1> 0.034 199.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.036 151.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.037 318.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.046 229.7
AlN (mp-661) <1 0 1> <1 1 0> 0.051 252.3
GaN (mp-804) <1 0 1> <0 0 1> 0.054 212.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.058 141.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.070 50.5
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.077 249.8
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.078 70.7
C (mp-66) <1 1 0> <1 1 0> 0.086 201.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.087 151.4
AlN (mp-661) <1 1 1> <1 1 0> 0.088 201.9
Mg (mp-153) <1 1 0> <1 0 1> 0.090 318.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.092 300.4
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.092 119.5
InP (mp-20351) <1 1 1> <1 0 0> 0.093 249.8
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.093 160.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.094 353.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.094 282.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.094 353.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.096 318.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.099 142.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.101 201.9
Au (mp-81) <1 0 0> <0 0 1> 0.105 17.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.108 88.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.119 212.1
WS2 (mp-224) <1 0 0> <1 1 1> 0.131 267.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.134 50.5
Te2W (mp-22693) <0 1 0> <1 0 1> 0.141 159.3
AlN (mp-661) <1 1 0> <1 1 0> 0.146 302.8
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.149 123.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.151 300.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.153 159.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.154 335.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
201 104 78 0 0 0
104 201 78 0 0 0
78 78 143 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.9 -2.5 0 0 0
-2.9 7.4 -2.5 0 0 0
-2.5 -2.5 9.7 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 11.1
Shear Modulus GV
74 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
116 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2NF (mp-676643) 0.1123 0.051 3
LiNi2O3 (mp-767992) 0.1766 0.001 3
LiZnO2 (mp-760408) 0.0448 0.075 3
LiMnO2 (mp-694850) 0.0628 0.000 3
TlBiS2 (mp-36946) 0.1739 0.123 3
Li2MnCuO4 (mp-775241) 0.0461 0.069 4
Li2MnFeO4 (mp-775105) 0.1420 0.012 4
Li2FeNiO4 (mp-765813) 0.1193 0.021 4
Li2TiCo2O5 (mp-769648) 0.1953 0.056 4
Li2CuNiO4 (mp-849680) 0.1669 0.019 4
Te2Au (mp-1662) 0.4151 0.011 2
LiTe3 (mp-27466) 0.3134 0.011 2
AgBr (mp-570301) 0.4167 0.041 2
Sb2Te3 (mp-1080789) 0.3893 0.127 2
Te2Au (mp-567525) 0.4213 0.013 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.5658 0.003 5
Hg (mp-982872) 0.5919 0.020 1
Sb (mp-632286) 0.4468 0.066 1
Bi (mp-567379) 0.6234 0.063 1
Te (mp-570459) 0.4501 0.041 1
Te (mp-105) 0.4729 0.042 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

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
-6.6216 eV
Corrected Energy
-59.1436 eV
-59.1436 eV = -52.9727 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 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)