material

Na3VO4

ID:

mp-764673

DOI:

10.17188/1295168


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
-2.290 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
2.46 g/cm3

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

Decomposes To
Na3VO4
Band Gap
3.900 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 129.7
Ag (mp-124) <1 1 0> <1 0 1> 0.001 220.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.001 129.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.004 194.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.004 137.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.004 129.7
Au (mp-81) <1 1 0> <1 0 1> 0.004 220.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.006 129.7
GaN (mp-804) <1 0 1> <0 0 1> 0.006 285.4
Al (mp-134) <1 0 0> <0 0 1> 0.008 129.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.009 311.4
PbSe (mp-2201) <1 1 0> <1 1 1> 0.009 220.6
Cu (mp-30) <1 1 1> <0 0 1> 0.010 181.6
Cu (mp-30) <1 1 0> <1 0 1> 0.010 55.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.011 51.9
Ni (mp-23) <1 0 0> <0 0 1> 0.015 207.6
Cu (mp-30) <1 0 0> <0 0 1> 0.016 25.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 233.5
GaSb (mp-1156) <1 1 0> <1 1 1> 0.018 220.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.020 181.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.027 181.6
CdSe (mp-2691) <1 1 0> <1 1 1> 0.028 220.6
SiC (mp-7631) <1 0 1> <1 0 1> 0.029 330.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.030 129.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.035 55.1
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.036 68.8
C (mp-48) <0 0 1> <0 0 1> 0.037 233.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.038 275.2
Mg (mp-153) <1 0 1> <0 0 1> 0.038 285.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.039 129.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.039 233.5
Ag (mp-124) <1 1 1> <0 0 1> 0.039 207.6
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.040 220.6
SiC (mp-11714) <0 0 1> <1 0 1> 0.040 165.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.041 233.5
ZnO (mp-2133) <0 0 1> <1 1 0> 0.041 206.4
SiC (mp-7631) <0 0 1> <1 0 1> 0.041 165.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.042 220.6
CdS (mp-672) <1 1 1> <1 1 0> 0.043 206.4
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.044 220.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.045 243.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.045 340.6
BN (mp-984) <1 0 0> <0 0 1> 0.048 77.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.055 207.6
CdS (mp-672) <1 0 0> <0 0 1> 0.056 285.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.057 146.0
C (mp-66) <1 0 0> <0 0 1> 0.057 25.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.059 97.3
WS2 (mp-224) <1 0 0> <1 1 0> 0.061 137.6
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.066 275.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 34 39 0 0 0
34 69 39 0 0 0
39 39 61 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
23.6 -4.8 -12 0 0 0
-4.8 23.6 -12 0 0 0
-12 -12 31.6 0 0 0
0 0 0 37.3 0 0
0 0 0 0 37.3 0
0 0 0 0 0 46.3
Shear Modulus GV
21 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.31

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.67 0.00 0.00
0.00 2.67 0.00
0.00 0.00 2.66
Dielectric Tensor εij (total)
5.52 0.00 0.00
0.00 5.52 0.00
0.00 0.00 5.50
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.66
Polycrystalline dielectric constant εpoly
(total)
5.51
Refractive Index n
1.63
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3VO4 (mp-780545) 0.3263 0.000 3
Na3AsO4 (mp-756044) 0.2415 0.000 3
Ag3PS4 (mp-12459) 0.3422 0.000 3
Li3PO4 (mp-13725) 0.2825 0.000 3
VAg3O4 (mp-19412) 0.1235 0.000 3
Li5Cu(PO4)2 (mp-779046) 0.2492 0.034 4
Li2CuPO4 (mp-27063) 0.2547 0.063 4
LiCu2PO4 (mp-759287) 0.2194 0.113 4
LiCu2PO4 (mp-758070) 0.1936 0.122 4
Li2FeBO4 (mp-771068) 0.2708 0.030 4
ZnP2 (mp-2782) 0.7199 0.000 2
ZnP2 (mp-680550) 0.6598 0.188 2
Si3H (mp-995193) 0.6052 0.032 2
Si3H (mp-1040468) 0.5942 0.046 2
ZnP2 (mp-1392) 0.6853 0.003 2
Si (mp-16220) 0.7077 0.340 1
Si (mp-971661) 0.5958 0.082 1
C (mp-1078845) 0.7465 0.265 1
C (mp-1080826) 0.7482 0.298 1
Si (mp-1095269) 0.7412 0.090 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
-5.8244 eV
Corrected Energy
-51.0867 eV
-51.0867 eV = -46.5955 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 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)