material

VOF
ID:

mp-768032
DOI:

10.17188/1298142

Material Details

Final Magnetic Moment
8.000 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
-2.810 eV

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

Energy Above Hull / Atom
0.036 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
4.09 g/cm3

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

Decomposes To
VOF
Band Gap
1.441 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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]
AlN (mp-661) <1 0 1> <1 0 0> 0.006 53.4
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.008 195.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.008 171.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.008 133.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.015 160.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.016 187.0
GaN (mp-804) <1 1 0> <0 0 1> 0.021 146.6
KCl (mp-23193) <1 0 0> <0 1 0> 0.023 328.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.023 97.8
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.030 73.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.034 184.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.035 171.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.036 133.5
Ge (mp-32) <1 1 0> <1 0 0> 0.036 187.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.036 133.5
Al (mp-134) <1 1 0> <1 0 0> 0.037 160.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.038 171.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.039 220.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.039 220.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.040 267.1
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.040 190.0
Mg (mp-153) <0 0 1> <0 0 1> 0.040 220.0
SiC (mp-8062) <1 0 0> <0 1 0> 0.041 268.6
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.048 308.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.052 213.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.052 73.3
Ni (mp-23) <1 0 0> <0 1 0> 0.055 208.9
Cu (mp-30) <1 0 0> <0 0 1> 0.058 171.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.063 97.8
Ge (mp-32) <1 0 0> <1 0 0> 0.076 133.5
C (mp-48) <0 0 1> <1 1 0> 0.079 120.2
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.081 184.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.085 213.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.087 213.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.090 190.0
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.091 80.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.091 171.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.093 190.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.093 187.0
MgO (mp-1265) <1 1 0> <1 1 1> 0.101 284.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.102 284.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.103 133.5
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.105 184.7
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.107 184.7
PbS (mp-21276) <1 0 0> <0 1 0> 0.108 328.3
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.109 73.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.110 240.4
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.114 115.7
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.114 160.3
MgO (mp-1265) <1 1 1> <1 0 1> 0.115 221.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 105 100 0 -3 0
105 166 105 0 -8 0
100 105 218 0 -10 0
0 0 0 57 0 -0
-3 -8 -10 0 55 0
0 0 0 -0 0 86
Compliance Tensor Sij (10-12Pa-1)
8.3 -4.1 -1.9 0 -0.5 0
-4.1 10.7 -3.2 0 0.7 0
-1.9 -3.2 7 0 0.8 0
0 0 0 17.5 0 0.1
-0.5 0.7 0.8 0 18.5 0
0 0 0 0.1 0 11.7
Shear Modulus GV
57 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlV(WO4)2 (mvc-704) 0.3738 0.014 4
TaAl(WO4)2 (mvc-640) 0.2421 0.067 4
MnAl(WO4)2 (mvc-648) 0.3670 0.088 4
AlRe(WO4)2 (mvc-735) 0.3632 0.126 4
LiV3O5F3 (mp-764776) 0.3581 0.044 4
MgH2 (mp-23711) 0.3299 0.001 2
NbO2 (mp-557057) 0.3040 0.000 2
MnF2 (mp-556585) 0.2776 0.004 2
ZnF2 (mp-7709) 0.3016 0.006 2
NbO2 (mp-821) 0.3367 0.005 2
TaFeO4 (mp-39933) 0.3168 0.036 3
TiOF (mp-753708) 0.3050 0.045 3
MnOF (mp-763196) 0.3174 0.069 3
CrOF (mp-768039) 0.3112 0.074 3
Fe2WO6 (mp-25749) 0.3429 0.011 3
SrLaMnRuO6 (mp-39239) 0.7368 0.000 5
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: V_pv O F
Final Energy/Atom
-7.1625 eV
Corrected Energy
-95.4874 eV
-95.4874 eV = -85.9502 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)