material

VBO4

ID:

mp-778780

DOI:

10.17188/1305778


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
-2.530 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
2.39 g/cm3

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

Decomposes To
Stable
Band Gap
2.901 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
I4 [82]
Hall
I 4
Point Group
4
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <0 0 1> 0.000 190.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.001 190.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.001 280.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.001 119.2
Si (mp-149) <1 0 0> <0 0 1> 0.001 119.2
GaAs (mp-2534) <1 1 0> <1 1 1> 0.002 280.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 214.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 95.3
Ge (mp-32) <1 1 0> <1 1 1> 0.008 280.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.009 214.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.010 214.5
Al (mp-134) <1 0 0> <0 0 1> 0.010 214.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.012 190.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.016 190.7
BN (mp-984) <0 0 1> <0 0 1> 0.018 190.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.018 214.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.020 190.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.022 190.7
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.022 107.6
Mg (mp-153) <1 1 1> <0 0 1> 0.023 119.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.025 119.2
GaN (mp-804) <1 0 0> <0 0 1> 0.032 286.0
C (mp-48) <0 0 1> <0 0 1> 0.033 166.8
GaN (mp-804) <0 0 1> <0 0 1> 0.036 190.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.036 119.2
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.036 301.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.036 190.7
C (mp-48) <1 1 1> <1 0 1> 0.038 301.4
AlN (mp-661) <1 0 1> <0 0 1> 0.040 262.2
GdScO3 (mp-5690) <1 0 0> <1 1 1> 0.043 280.1
Mg (mp-153) <1 0 0> <0 0 1> 0.046 286.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.046 214.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.047 309.8
CdS (mp-672) <1 1 0> <1 1 0> 0.050 50.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.052 214.5
NaCl (mp-22862) <1 1 0> <1 1 1> 0.053 280.1
ZnO (mp-2133) <1 1 1> <1 0 1> 0.054 344.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.055 214.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.059 286.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.059 119.2
C (mp-66) <1 1 1> <1 0 0> 0.059 286.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.059 107.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.060 309.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.060 119.2
CdS (mp-672) <0 0 1> <1 1 0> 0.061 152.1
InP (mp-20351) <1 1 1> <1 1 0> 0.064 304.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.066 152.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.067 202.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.068 214.5
GaN (mp-804) <1 0 1> <1 0 1> 0.068 172.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 -29 13 0 -0 -1
-29 63 13 -0 0 1
13 13 90 -0 -0 0
0 -0 -0 19 0 -0
-0 0 -0 0 19 0
-1 1 0 -0 0 29
Compliance Tensor Sij (10-12Pa-1)
21.7 10.9 -4.8 0 0 0.2
10.9 21.7 -4.8 0 0 -0.2
-4.8 -4.8 12.5 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0.2 -0.2 0 0 0 35
Shear Modulus GV
28 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
1.32
Poisson's Ratio
0.05

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.04784 -0.08997 0.00000
0.00000 0.00000 0.00000 0.08997 -0.04784 0.00000
0.07136 -0.07136 0.00000 0.00000 0.00000 0.00273
Piezoelectric Modulus ‖eijmax
0.01926 C/m2
Crystallographic Direction vmax
1.00000
0.66667
0.83333

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
36
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv B O
Final Energy/Atom
-7.6982 eV
Corrected Energy
-50.6803 eV
-50.6803 eV = -46.1892 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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User remarks:
  • supplementary compounds from MIT matgen database

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)