material

K3VO4

ID:

mp-19052

DOI:

10.17188/1193835


Tags: Tripotassium vanadate - beta High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-2.277 eV

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

Energy Above Hull / Atom
0.022 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
2.29 g/cm3

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

Decomposes To
K3VO4
Band Gap
3.629 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

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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 149.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.001 224.9
Si (mp-149) <1 0 0> <0 0 1> 0.002 149.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.002 149.9
Ge (mp-32) <1 0 0> <0 0 1> 0.002 299.9
PbSe (mp-2201) <1 1 1> <1 0 0> 0.005 269.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.005 328.4
BN (mp-984) <0 0 1> <0 0 1> 0.006 262.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.006 269.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.007 269.7
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.011 65.7
GaSb (mp-1156) <1 1 1> <1 0 0> 0.011 269.7
C (mp-48) <0 0 1> <1 0 1> 0.012 131.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.013 299.9
Ni (mp-23) <1 1 0> <0 0 1> 0.015 262.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.017 197.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.018 53.9
CdSe (mp-2691) <1 1 1> <1 0 0> 0.018 269.7
Mg (mp-153) <1 1 1> <0 0 1> 0.019 149.9
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.020 53.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.020 328.4
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.022 187.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.024 149.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.025 299.9
C (mp-66) <1 1 0> <1 0 0> 0.025 53.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.027 53.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.028 149.9
SiC (mp-11714) <1 0 0> <0 0 1> 0.031 187.4
GaN (mp-804) <1 1 0> <1 0 0> 0.031 323.7
SiC (mp-11714) <0 0 1> <1 0 1> 0.033 65.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.033 187.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.035 152.6
SiC (mp-7631) <0 0 1> <1 0 1> 0.036 65.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.042 215.8
SiC (mp-8062) <1 1 1> <1 0 1> 0.042 65.7
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.048 269.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.049 149.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.056 53.9
GaN (mp-804) <1 0 0> <0 0 1> 0.058 187.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.060 269.7
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.060 187.4
AlN (mp-661) <1 1 0> <1 0 1> 0.061 328.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.063 161.8
GaSb (mp-1156) <1 1 0> <1 0 0> 0.070 53.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.071 269.7
Mg (mp-153) <1 1 0> <1 0 0> 0.071 323.7
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.075 269.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.075 215.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.078 299.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.079 187.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
49 22 29 -0 0 0
22 49 29 0 0 0
29 29 43 0 0 0
-0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
34.6 -2.8 -21.5 0 0 0
-2.8 34.6 -21.5 0 0 0
-21.5 -21.5 52.2 0 0 0
0 0 0 70.9 0 0
0 0 0 0 70.9 0
0 0 0 0 0 113.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 -0.00000 -0.16864 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.16864 0.00000
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.16864
Piezoelectric Modulus ‖eijmax
0.16864 C/m2
Crystallographic Direction vmax
-0.68468
0.08183
-0.72424

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.61 0.00 0.00
0.00 2.61 0.00
0.00 0.00 2.60
Dielectric Tensor εij (total)
13.99 0.00 0.00
0.00 13.99 0.00
0.00 0.00 21.62
Polycrystalline dielectric constant εpoly
(electronic contribution)
0.87
Polycrystalline dielectric constant εpoly
(total)
0.87
Refractive Index n
0.93
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaLi2AsO4 (mp-9066) 0.4907 0.000 4
Li2MnSiO4 (mp-780918) 0.4972 0.011 4
Li2CaSiO4 (mp-7610) 0.4485 0.000 4
Li2CaGeO4 (mp-7611) 0.4302 0.000 4
KAg2SbS4 (mp-9490) 0.4507 0.001 4
Li3NbS4 (mp-755309) 0.5755 0.007 3
LiFeO2 (mp-850511) 0.5990 0.079 3
K3CrO4 (mp-19414) 0.1556 0.000 3
NaCo3O4 (mp-763987) 0.5819 0.044 3
K3CrO4 (mp-774234) 0.1313 0.000 3
Li4Fe3P3O12F (mp-762712) 0.7246 0.060 5
Li4Mn3P3O12F (mp-762779) 0.6997 0.074 5
Si (mp-16220) 0.7179 0.340 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: O K_sv V_pv
Final Energy/Atom
-5.7337 eV
Corrected Energy
-50.3607 eV
-50.3607 eV = -45.8696 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 4138
Submitted by
User remarks:
  • Tripotassium vanadate - beta
  • High pressure experimental phase

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)