material

VO2F

ID:

mp-764292

DOI:

10.17188/1294737


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
-2.418 eV

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

Energy Above Hull / Atom
0.062 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
2.48 g/cm3

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

Decomposes To
VOF3 + V2O5
Band Gap
2.587 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
Cm [8]
Hall
C 2y
Point Group
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]
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 108.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.002 269.4
InAs (mp-20305) <1 0 0> <1 1 0> 0.002 269.4
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.002 240.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.002 135.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.002 216.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 54.1
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.003 269.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.003 67.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 162.3
NaCl (mp-22862) <1 1 1> <1 1 0> 0.004 224.5
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.005 296.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.005 214.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.005 240.3
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.006 64.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.006 128.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.009 206.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.009 171.6
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.012 67.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.013 179.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.013 128.4
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> 0.014 137.3
GaN (mp-804) <1 1 1> <0 0 1> 0.014 240.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.014 216.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.015 121.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.015 121.7
Ni (mp-23) <1 1 0> <1 0 0> 0.016 189.3
C (mp-48) <0 0 1> <1 0 0> 0.018 94.7
InAs (mp-20305) <1 1 0> <0 1 0> 0.018 214.0
TiO2 (mp-390) <1 1 1> <0 1 0> 0.018 214.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.019 128.4
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.019 171.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.019 214.0
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.019 161.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.020 243.4
C (mp-66) <1 1 1> <1 0 0> 0.020 243.4
BaTiO3 (mp-5986) <1 0 1> <1 1 -1> 0.020 214.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.020 224.5
Mg (mp-153) <1 0 1> <1 0 0> 0.020 148.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.022 229.9
Mg (mp-153) <0 0 1> <0 0 1> 0.023 34.3
Mg (mp-153) <1 0 0> <0 0 1> 0.023 34.3
GaAs (mp-2534) <1 1 1> <1 1 0> 0.025 224.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.026 324.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.027 103.0
LiF (mp-1138) <1 1 1> <1 0 -1> 0.029 290.0
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.031 256.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.032 240.3
Ge (mp-32) <1 1 1> <1 1 0> 0.033 224.5
Te2W (mp-22693) <1 0 0> <1 0 0> 0.034 297.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 1 3 0 -1 0
1 127 10 0 -2 0
3 10 14 0 -0 0
0 0 0 12 0 0
-1 -2 -0 0 4 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
186.6 2.9 -44 0 29.2 0
2.9 8.4 -6.4 0 4.1 0
-44 -6.4 85.7 0 -2.4 0
0 0 0 82.8 0 16.8
29.2 4.1 -2.4 0 254.6 0
0 0 0 16.8 0 -777.3
Shear Modulus GV
12 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
-2217 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
-1103 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
-2.42
Poisson's Ratio
-1.05

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-1.47245 -0.01224 -0.12997 0.00254 -0.01956 0.19290
0.19290 0.01445 0.04968 -0.00018 0.00254 -0.01224
-0.01956 -0.00018 -0.00533 0.04968 -0.12997 0.00254
Piezoelectric Modulus ‖eijmax
1.50396 C/m2
Crystallographic Direction vmax
-0.99130
-0.01531
0.13072

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.18 0.58 0.04
0.58 4.41 0.00
0.04 0.00 2.20
Dielectric Tensor εij (total)
4.95 2.59 0.06
2.59 10.47 0.02
0.06 0.02 2.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.00
Polycrystalline dielectric constant εpoly
(total)
1.00
Refractive Index n
1.00
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2Th(MoO4)3 (mp-562012) 0.6812 0.056 4
KPSO2 (mp-1019891) 0.6738 0.010 4
KEr(PO3)4 (mp-554615) 0.7036 0.007 4
K2P2O5F2 (mp-558480) 0.6379 0.000 4
KZnP2O7 (mp-773901) 0.6883 0.087 4
SeO3 (mp-27519) 0.6917 0.019 2
SO3 (mp-561397) 0.7319 0.004 2
SO3 (mp-2414) 0.7199 0.000 2
BiP2O7 (mp-672945) 0.6505 0.091 3
Sn(PO3)3 (mp-684482) 0.6507 0.125 3
Sb(PO3)4 (mp-684426) 0.6694 0.050 3
BaSiO3 (mp-7339) 0.6001 0.022 3
Rb2S2O7 (mp-770773) 0.6772 0.000 3
CsS2N(O2F)2 (mp-541750) 0.7373 0.073 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
-6.7409 eV
Corrected Energy
-30.0503 eV
-30.0503 eV = -26.9637 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)