material

VOF
ID:

mp-754589

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.854 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
4.10 g/cm3

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

Decomposes To
Stable
Band Gap
1.666 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 291.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.002 294.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.008 179.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 112.2
CsI (mp-614603) <1 0 0> <1 0 1> 0.021 185.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 324.0
GaP (mp-2490) <1 1 0> <1 0 1> 0.034 259.2
AlN (mp-661) <1 0 0> <1 1 0> 0.038 125.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.040 185.1
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.043 201.9
MgO (mp-1265) <1 1 0> <1 1 1> 0.044 283.9
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.044 206.2
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.046 185.1
AlN (mp-661) <0 0 1> <0 0 1> 0.048 179.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.048 89.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.052 269.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.054 125.0
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.064 185.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.072 88.4
Cu (mp-30) <1 1 0> <1 1 0> 0.073 166.6
InP (mp-20351) <1 0 0> <0 0 1> 0.075 179.5
CsI (mp-614603) <1 1 0> <1 0 1> 0.076 259.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.080 125.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.084 259.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.087 125.0
Ni (mp-23) <1 0 0> <0 0 1> 0.090 112.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.093 117.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.099 224.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.101 112.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.101 166.6
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.104 324.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.111 29.5
Ge (mp-32) <1 1 0> <1 0 1> 0.112 333.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.114 117.8
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.116 185.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.117 222.2
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.117 208.3
Te2W (mp-22693) <0 1 1> <1 1 1> 0.132 236.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.135 41.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.141 269.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.149 224.4
Mg (mp-153) <1 0 0> <1 0 1> 0.149 148.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.149 117.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.166 147.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.169 291.7
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.170 112.2
PbSe (mp-2201) <1 1 0> <1 1 0> 0.172 166.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.173 294.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.175 111.1
GaP (mp-2490) <1 0 0> <1 0 1> 0.178 185.1
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.

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.11462 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11461 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.11462 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.47 0.00 0.00
0.00 4.47 0.00
0.00 0.00 5.01
Dielectric Tensor εij (total)
10.85 0.00 0.00
0.00 10.85 0.00
0.00 0.00 11.82
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.65
Polycrystalline dielectric constant εpoly
(total)
11.17
Refractive Index n
2.16
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VOF (mp-764900) 0.1916 0.001 3
VOF (mp-764830) 0.1929 0.002 3
VOF (mp-851019) 0.1935 0.150 3
FeOF (mp-691107) 0.1863 0.026 3
VOF (mp-765687) 0.1771 0.002 3
LiMn3(OF3)2 (mp-767084) 0.3456 0.018 4
AlV(WO4)2 (mvc-704) 0.3403 0.022 4
AlRe(WO4)2 (mvc-735) 0.3401 0.260 4
AlFe(WO4)2 (mvc-836) 0.3466 0.069 4
TaAl(WO4)2 (mvc-640) 0.3343 0.120 4
MnF2 (mp-622966) 0.2938 0.009 2
WO2 (mvc-2118) 0.3393 0.106 2
MgH2 (mp-23711) 0.3279 0.001 2
MnF2 (mp-556585) 0.2913 0.009 2
VO2 (mp-25145) 0.3171 0.055 2
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 O F
Final Energy/Atom
-7.2105 eV
Corrected Energy
-96.0627 eV
-96.0627 eV = -86.5256 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)