material

VPbO3

ID:

mp-25119

DOI:

10.17188/1200506


Tags: Lead vanadium oxide Lead vanadate(IV)

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.123 eV

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

Energy Above Hull / Atom
0.027 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
7.09 g/cm3

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

Decomposes To
V2O3 + V2Pb4O9
Band Gap
1.452 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
P4mm [99]
Hall
P 4 2
Point Group
4mm
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 ↑ ↓

  • 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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 132.9
Cu (mp-30) <1 0 0> <0 0 1> 0.006 118.1
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.007 310.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.007 132.9
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.011 132.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.011 132.9
TeO2 (mp-2125) <0 1 1> <1 1 1> 0.012 151.2
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.013 95.2
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.014 130.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.017 310.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.020 310.1
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.021 221.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.022 279.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.022 190.4
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.023 242.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.023 211.1
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.024 298.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.027 105.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.028 132.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.030 280.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.031 158.3
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.037 211.7
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.037 184.7
AlN (mp-661) <0 0 1> <0 0 1> 0.038 162.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.039 261.2
Si (mp-149) <1 1 1> <1 0 0> 0.039 261.2
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.039 52.8
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.040 272.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.042 121.0
LaF3 (mp-905) <1 0 1> <1 1 0> 0.042 211.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.044 158.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.045 79.2
CdS (mp-672) <1 1 1> <1 0 0> 0.046 317.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.051 167.9
SiC (mp-7631) <1 0 1> <0 0 1> 0.051 236.3
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.051 221.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.054 37.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.056 279.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.058 52.8
C (mp-48) <1 0 1> <1 1 0> 0.063 79.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.064 236.3
AlN (mp-661) <1 0 1> <1 0 1> 0.066 71.4
Mg (mp-153) <1 1 1> <1 1 0> 0.067 211.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.073 211.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.074 52.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.074 29.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.075 147.7
Ni (mp-23) <1 1 1> <1 0 0> 0.075 167.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.077 166.6
Si (mp-149) <1 0 0> <0 0 1> 0.080 29.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 79 32 0 0 0
79 142 32 0 0 0
32 32 42 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
10.8 -5 -4.4 0 0 0
-5 10.8 -4.4 0 0 0
-4.4 -4.4 30.6 0 0 0
0 0 0 26.7 0 0
0 0 0 0 26.7 0
0 0 0 0 0 12.2
Shear Modulus GV
44 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
2.36
Poisson's Ratio
0.22

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.87485 0.00000
0.00000 0.00000 0.00000 -0.87485 0.00000 0.00000
-1.29685 -1.29685 -2.04660 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.04660 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
30
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv Pb_d
Final Energy/Atom
-6.8819 eV
Corrected Energy
-38.1982 eV
-38.1982 eV = -34.4094 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction) - 1.6820 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240256
  • 152276
  • 152277
  • 152278

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)