material

Li2VO2

ID:

mp-774411

DOI:

10.17188/1302570


Material Details

Final Magnetic Moment
3.000 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
-2.053 eV

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

Energy Above Hull / Atom
0.103 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
3.43 g/cm3

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

Decomposes To
Li2O + LiVO2 + V
Band Gap
1.912 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 171.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.002 144.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 171.7
CdS (mp-672) <1 0 1> <1 0 1> 0.005 228.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.008 145.3
Au (mp-81) <1 0 0> <1 0 1> 0.009 209.6
Ge (mp-32) <1 1 1> <0 0 1> 0.011 171.7
Ga2O3 (mp-886) <0 1 0> <1 0 1> 0.011 285.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.012 108.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.013 218.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.013 87.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 108.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.019 116.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.021 54.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.023 83.9
GaN (mp-804) <1 0 1> <1 0 1> 0.024 19.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.028 225.9
GaN (mp-804) <0 0 1> <0 0 1> 0.030 9.0
GaN (mp-804) <1 1 1> <1 1 1> 0.032 30.4
Ag (mp-124) <1 0 0> <1 0 1> 0.036 209.6
GaN (mp-804) <1 0 0> <1 0 0> 0.037 16.8
GaN (mp-804) <1 1 0> <1 1 0> 0.037 29.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.044 151.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.047 225.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.048 135.5
Ni (mp-23) <1 1 1> <0 0 1> 0.049 63.3
Ni (mp-23) <1 1 0> <1 1 1> 0.051 121.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.051 184.5
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.052 151.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.054 280.1
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.058 151.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.059 225.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.062 251.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.070 63.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.073 108.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.075 289.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.085 184.5
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.087 207.8
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.090 266.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.096 289.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.099 117.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.101 87.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.103 203.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.103 145.3
AlN (mp-661) <0 0 1> <0 0 1> 0.107 108.4
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.108 145.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.110 151.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 117.5
TiO2 (mp-390) <1 1 0> <1 1 1> 0.114 213.0
WS2 (mp-224) <1 0 1> <1 0 0> 0.115 184.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 60 71 -2 -0 0
60 217 71 2 0 0
71 71 173 0 0 0
-2 2 0 94 0 0
-0 0 0 0 94 -2
0 0 0 0 -2 78
Compliance Tensor Sij (10-12Pa-1)
5.5 -0.9 -1.9 0.1 0 0
-0.9 5.5 -1.9 -0.1 0 0
-1.9 -1.9 7.3 0 0 0
0.1 -0.1 0 10.6 0 0
0 0 0 0 10.6 0.2
0 0 0 0 0.2 12.8
Shear Modulus GV
80 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
79 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiFeCuS2 (mp-755288) 0.2185 0.120 4
K2Th(CuS2)2 (mp-555425) 0.6702 0.011 4
Li6Mn(FeO3)2 (mp-764386) 0.3565 0.038 4
U2N3 (mp-973) 0.2596 0.019 2
Ce2O3 (mp-2721) 0.2448 0.039 2
Mg3Sb2 (mp-2646) 0.2313 0.000 2
Pu2O3 (mp-21423) 0.1888 0.067 2
Mg3As2 (mp-7891) 0.1476 0.019 2
Eu(MgBi)2 (mp-1006146) 0.1144 0.000 3
Eu(CdSb)2 (mp-19774) 0.1020 0.000 3
Yb(MgSb)2 (mp-10996) 0.1058 0.000 3
Li2MnO2 (mp-19279) 0.0905 0.009 3
Mg(AlSi)2 (mp-3833) 0.1181 0.029 3
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
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv O
Final Energy/Atom
-5.9906 eV
Corrected Energy
-33.0397 eV
-33.0397 eV = -29.9531 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)