material

NaV2O4

ID:

mp-783905

DOI:

10.17188/1307734


Material Details

Final Magnetic Moment
12.000 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
-2.429 eV

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

Energy Above Hull / Atom
0.019 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
3.55 g/cm3

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

Decomposes To
Na2V3O7 + Na3VO4 + V2O3
Band Gap
0.914 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
SiC (mp-11714) <1 0 1> <0 1 0> 0.004 292.2
LiGaO2 (mp-5854) <0 1 0> <0 1 1> 0.007 66.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.020 139.0
Cu (mp-30) <1 1 0> <0 0 1> 0.020 92.4
AlN (mp-661) <0 0 1> <1 1 1> 0.029 287.6
Mg (mp-153) <1 1 0> <1 1 1> 0.033 287.6
C (mp-66) <1 0 0> <0 0 1> 0.035 154.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.036 30.8
BN (mp-984) <1 0 1> <0 1 1> 0.038 264.3
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.047 175.3
Te2W (mp-22693) <0 0 1> <0 1 0> 0.052 175.3
Al (mp-134) <1 0 0> <0 0 1> 0.053 246.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.056 152.0
CdS (mp-672) <0 0 1> <0 1 0> 0.061 292.2
Mg (mp-153) <0 0 1> <0 0 1> 0.064 338.9
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.067 304.0
KCl (mp-23193) <1 0 0> <0 1 1> 0.068 330.3
GaSe (mp-1943) <0 0 1> <0 1 1> 0.070 264.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.072 292.2
YVO4 (mp-19133) <0 0 1> <0 1 1> 0.072 264.3
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.089 198.2
PbS (mp-21276) <1 1 0> <1 0 1> 0.094 152.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.095 90.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.096 246.5
MgO (mp-1265) <1 1 0> <1 0 1> 0.101 76.0
KCl (mp-23193) <1 1 0> <1 0 1> 0.115 228.0
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.117 95.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.122 292.2
BaTiO3 (mp-5986) <1 1 1> <0 1 1> 0.128 264.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.131 277.9
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.132 175.3
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.132 272.4
BN (mp-984) <0 0 1> <0 1 1> 0.132 66.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.132 184.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.134 90.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.134 215.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.136 175.3
C (mp-66) <1 1 1> <0 1 0> 0.138 175.3
Ag (mp-124) <1 1 1> <0 1 1> 0.138 264.3
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.138 292.2
ZrO2 (mp-2858) <0 1 1> <0 1 1> 0.140 198.2
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.147 175.3
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.147 95.9
LiGaO2 (mp-5854) <0 1 1> <0 1 1> 0.149 132.1
YVO4 (mp-19133) <1 1 1> <0 0 1> 0.151 246.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.151 277.9
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.157 233.8
LiF (mp-1138) <1 1 0> <0 1 1> 0.157 330.3
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.157 292.2
BN (mp-984) <1 1 1> <1 0 1> 0.172 304.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 19 79 0 0 0
19 99 19 0 0 0
79 19 215 0 0 0
0 0 0 12 0 0
0 0 0 0 89 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
6 -0.8 -2.1 0 0 0
-0.8 10.4 -0.7 0 0 0
-2.1 -0.7 5.5 0 0 0
0 0 0 80.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 155.7
Shear Modulus GV
48 GPa
Bulk Modulus KV
83 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
68 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
8.64
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: Na_pv V_pv O
Final Energy/Atom
-7.1491 eV
Corrected Energy
-224.8669 eV
-224.8669 eV = -200.1742 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 11.2366 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)