material

KVO2

ID:

mp-754988

DOI:

10.17188/1289656


Material Details

Final Magnetic Moment
2.000 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
-2.170 eV

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

Energy Above Hull / Atom
0.068 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
3.85 g/cm3

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

Decomposes To
V + K3VO4 + V2O3
Band Gap
1.436 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 ↑ ↓

  • 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]
CdS (mp-672) <1 0 1> <0 0 1> -1.039 261.6
MoS2 (mp-1434) <1 1 0> <0 0 1> -0.880 118.1
CaF2 (mp-2741) <1 0 0> <0 0 1> -0.604 151.9
GaP (mp-2490) <1 0 0> <0 0 1> -0.602 151.9
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.582 261.6
TeO2 (mp-2125) <1 1 1> <0 0 1> -0.576 211.0
InP (mp-20351) <1 0 0> <0 0 1> -0.482 177.2
Si (mp-149) <1 0 0> <0 0 1> -0.452 151.9
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.443 151.9
ZnO (mp-2133) <1 1 0> <0 0 1> -0.416 151.9
MoSe2 (mp-1634) <1 0 1> <0 0 1> -0.385 211.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.360 151.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.356 84.4
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.333 227.8
PbS (mp-21276) <1 0 0> <0 0 1> -0.314 177.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> -0.288 219.4
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> -0.215 135.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> -0.213 219.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> -0.212 227.8
GaSe (mp-1943) <1 1 1> <1 0 1> -0.192 232.2
GaSe (mp-1943) <1 0 1> <1 0 1> -0.189 274.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> -0.177 84.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> -0.158 185.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> -0.155 295.3
BN (mp-984) <1 0 0> <0 0 1> -0.154 135.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.129 227.8
TiO2 (mp-390) <1 1 1> <0 0 1> -0.094 160.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> -0.084 160.3
TeO2 (mp-2125) <1 1 0> <1 0 1> -0.079 295.6
TiO2 (mp-2657) <1 1 1> <0 0 1> -0.077 143.4
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.074 211.0
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.071 151.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.055 118.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> -0.052 312.2
GaN (mp-804) <1 1 0> <1 0 1> -0.051 232.2
Te2Mo (mp-602) <1 0 1> <0 0 1> -0.043 168.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.027 84.4
AlN (mp-661) <1 1 1> <0 0 1> -0.025 143.4
SiC (mp-8062) <1 0 0> <0 0 1> -0.024 135.0
WSe2 (mp-1821) <1 1 1> <0 0 1> -0.019 261.6
CdS (mp-672) <1 1 0> <0 0 1> -0.004 295.3
LaAlO3 (mp-2920) <1 1 1> <0 0 1> -0.004 126.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> -0.004 75.9
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 25.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 160.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 75.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.005 234.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.005 167.6
BN (mp-984) <1 1 1> <1 0 1> 0.007 168.9
LaF3 (mp-905) <1 0 1> <1 0 1> 0.007 211.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 176 38 -42 0 0
176 122 38 42 0 0
38 38 233 0 0 0
-42 42 0 25 0 0
0 0 0 0 25 -42
0 0 0 0 -42 -27
Compliance Tensor Sij (10-12Pa-1)
-0.8 4.3 -0.6 -8.6 0 0
4.3 -0.8 -0.6 8.6 0 0
-0.6 -0.6 4.5 0 0 0
-8.6 8.6 0 11.1 0 0
0 0 0 0 11.1 -17.3
0 0 0 0 -17.3 -10.2
Shear Modulus GV
20 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
434 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
227 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
-4.77
Poisson's Ratio
-0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
128
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: K_sv V_pv O
Final Energy/Atom
-6.4105 eV
Corrected Energy
-28.7286 eV
-28.7286 eV = -25.6420 eV (uncorrected energy) - 1.6820 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)