material

LiV2O4

ID:

mp-771663

DOI:

10.17188/1300744


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
-2.426 eV

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

Energy Above Hull / Atom
0.097 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
3.77 g/cm3

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

Decomposes To
V3O5 + Li3VO4 + V2O3
Band Gap
0.427 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
P2/m [10]
Hall
-P 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]
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.003 223.9
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.004 48.0
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.008 213.2
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.013 153.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.014 127.9
BN (mp-984) <0 0 1> <0 1 1> 0.016 87.6
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.016 87.6
TeO2 (mp-2125) <1 1 0> <1 0 -1> 0.019 293.8
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.027 273.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.028 112.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.028 143.9
GaSe (mp-1943) <1 0 1> <0 1 0> 0.033 273.6
LiF (mp-1138) <1 1 0> <0 1 1> 0.033 116.9
Ag (mp-124) <1 0 0> <1 1 -1> 0.033 154.6
GaP (mp-2490) <1 1 0> <1 1 1> 0.033 213.2
CdS (mp-672) <1 0 0> <1 0 0> 0.036 143.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.037 112.0
C (mp-48) <1 1 0> <0 1 1> 0.037 233.7
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.038 325.3
Si (mp-149) <1 1 0> <1 1 1> 0.041 213.2
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.043 213.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.043 204.5
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.046 207.9
InAs (mp-20305) <1 1 1> <0 1 1> 0.048 262.9
AlN (mp-661) <1 0 1> <1 1 0> 0.050 88.7
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.051 213.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.051 223.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.052 207.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.052 45.9
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.055 262.9
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.057 273.6
AlN (mp-661) <1 1 1> <1 1 1> 0.058 142.1
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.058 76.1
GaTe (mp-542812) <0 1 0> <1 0 0> 0.061 191.9
CaCO3 (mp-3953) <0 0 1> <0 1 1> 0.063 87.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.065 202.9
GaN (mp-804) <1 0 0> <0 1 1> 0.069 116.9
Ga2O3 (mp-886) <0 1 0> <1 1 -1> 0.069 216.4
Au (mp-81) <1 0 0> <1 1 -1> 0.070 154.6
Mg (mp-153) <1 0 1> <1 0 0> 0.071 112.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.072 223.9
C (mp-66) <1 1 1> <0 1 1> 0.073 87.6
Ni (mp-23) <1 1 0> <0 1 1> 0.074 87.6
GaTe (mp-542812) <0 0 1> <1 0 0> 0.075 303.9
BN (mp-984) <1 0 0> <0 0 1> 0.078 76.6
CdTe (mp-406) <1 1 1> <1 0 0> 0.079 223.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.081 159.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.083 112.0
BN (mp-984) <1 1 0> <0 1 1> 0.085 204.5
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.087 153.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 20 25 0 -16 0
20 253 71 0 5 0
25 71 231 0 -22 0
0 0 0 98 0 8
-16 5 -22 0 14 0
0 0 0 8 0 14
Compliance Tensor Sij (10-12Pa-1)
14.7 -1.8 0.8 0 19.1 0
-1.8 4.8 -1.9 0 -6.8 0
0.8 -1.9 5.9 0 11.3 0
0 0 0 10.6 0 -5.6
19.1 -6.8 11.3 0 116.7 0
0 0 0 -5.6 0 72.6
Shear Modulus GV
56 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
9.01
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
48
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Li_sv V_pv O
Final Energy/Atom
-7.2308 eV
Corrected Energy
-56.7887 eV
-56.7887 eV = -50.6156 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 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)