material

Na3VO4

ID:

mp-780545

DOI:

10.17188/1307094


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.309 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
2.47 g/cm3

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

Decomposes To
Stable
Band Gap
4.030 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
Pmn21 [31]
Hall
P 2ac 2
Point Group
mm2
Crystal System
orthorhombic

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]
TeO2 (mp-2125) <0 1 0> <0 0 1> 0.001 68.9
GaSe (mp-1943) <0 0 1> <1 1 0> 0.003 239.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.005 179.3
C (mp-66) <1 0 0> <1 1 0> 0.006 179.3
Au (mp-81) <1 1 0> <1 0 0> 0.008 221.0
Ag (mp-124) <1 1 0> <1 0 0> 0.009 221.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.010 132.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 132.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.012 132.6
SiC (mp-7631) <1 0 0> <1 0 1> 0.014 280.2
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.014 53.0
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.015 265.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.016 176.8
TbScO3 (mp-31119) <1 1 0> <0 1 1> 0.018 317.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.023 44.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.024 176.8
DyScO3 (mp-31120) <1 1 0> <0 1 1> 0.025 317.9
BaTiO3 (mp-5986) <0 0 1> <0 1 1> 0.026 159.0
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.026 53.0
BN (mp-984) <0 0 1> <1 0 1> 0.026 224.2
LaF3 (mp-905) <1 0 0> <0 1 0> 0.031 161.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.032 172.3
LiF (mp-1138) <1 0 0> <1 0 1> 0.032 168.1
GaN (mp-804) <1 0 1> <1 0 0> 0.033 132.6
LaF3 (mp-905) <1 0 1> <0 1 0> 0.033 281.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.034 221.0
Te2W (mp-22693) <1 1 0> <1 0 0> 0.034 221.0
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.034 317.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.035 172.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.037 221.0
InP (mp-20351) <1 1 0> <1 1 0> 0.038 298.9
C (mp-66) <1 1 0> <1 1 0> 0.039 179.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.043 309.3
WS2 (mp-224) <1 0 1> <1 1 1> 0.043 138.0
WS2 (mp-224) <1 1 1> <0 1 1> 0.044 159.0
Ni (mp-23) <1 1 0> <0 1 0> 0.049 281.7
GaTe (mp-542812) <0 0 1> <1 0 1> 0.053 224.2
LaF3 (mp-905) <0 0 1> <1 1 0> 0.053 179.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.053 309.3
ZnO (mp-2133) <1 0 0> <0 1 0> 0.054 281.7
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.054 159.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.055 275.7
WS2 (mp-224) <0 0 1> <0 1 1> 0.056 53.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.056 53.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.056 280.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.057 309.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.060 310.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.061 176.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.061 275.7
Mg (mp-153) <0 0 1> <0 1 1> 0.061 53.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 38 31 0 0 0
38 69 32 0 0 0
31 32 64 0 0 0
0 0 0 21 0 0
0 0 0 0 17 0
0 0 0 0 0 15
Compliance Tensor Sij (10-12Pa-1)
20.5 -8.6 -5.6 0 0 0
-8.6 22.6 -7.2 0 0 0
-5.6 -7.2 21.9 0 0 0
0 0 0 47 0 0
0 0 0 0 59.9 0
0 0 0 0 0 65.7
Shear Modulus GV
18 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3AsO4 (mp-756044) 0.1587 0.000 3
Na3FeO4 (mp-849404) 0.1873 0.032 3
Na3VO4 (mp-764673) 0.3263 0.019 3
Li3PO4 (mp-13725) 0.2275 0.000 3
VAg3O4 (mp-19412) 0.3369 0.000 3
Li2FeBO4 (mp-761286) 0.1676 0.051 4
Li5Cu(PO4)2 (mp-772939) 0.1712 0.033 4
Li3CoPO5 (mp-761671) 0.1697 0.058 4
Na3MoNO3 (mp-19105) 0.1571 0.015 4
Li2CoBO4 (mp-779364) 0.1798 0.066 4
CdP2 (mp-913) 0.7223 0.000 2
ZnP2 (mp-680550) 0.7361 0.188 2
Si3H (mp-995193) 0.4945 0.032 2
Si3H (mp-1040468) 0.5227 0.046 2
CdP2 (mp-12112) 0.7218 0.000 2
Si (mp-971661) 0.6574 0.082 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
V: 3.25 eV
Pseudopotentials
VASP PAW: Na_pv V_pv O
Final Energy/Atom
-5.8434 eV
Corrected Energy
-102.4774 eV
-102.4774 eV = -93.4951 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)