material

VPbO3

ID:

mp-25119

DOI:

10.17188/1200506

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Lead vanadium oxide High pressure experimental phase Lead vanadate Lead vanadate(IV)

Material Details

Final Magnetic Moment
-0.994 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
-2.119 eV

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

Energy Above Hull / Atom
0.026 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
6.97 g/cm3

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

Decomposes To
V2Pb4O9 + V2O3
Band Gap
1.352 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

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]
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

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiZn(BiO3)2 (mvc-11630) 0.4907 0.072 4
TiZn(BiO3)2 (mvc-16291) 0.4554 0.057 4
TiZn(BiO3)2 (mvc-16271) 0.4080 0.063 4
TiZn(BiO3)2 (mp-550998) 0.4065 0.063 4
TiZn(BiO3)2 (mp-557950) 0.4591 0.057 4
LaMoN3 (mp-989515) 0.2825 0.043 3
TiPbO3 (mp-20459) 0.4016 0.000 3
LaWN3 (mp-989497) 0.4869 0.018 3
CoBiO3 (mp-557739) 0.4779 0.037 3
KTiO3 (mp-760376) 0.6226 0.089 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv Pb_d O
Final Energy/Atom
-6.8829 eV
Corrected Energy
-38.2034 eV
-38.2034 eV = -34.4145 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
  • 187636
  • 187635
  • 152277
  • 152278
Submitted by
User remarks:
  • Lead vanadium oxide
  • 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)