material

VOF3

ID:

mp-565784

DOI:

10.17188/1273163


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.002 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
-2.731 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
2.69 g/cm3

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

Decomposes To
Stable
Band Gap
3.650 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
We have not yet calculated a detailed bandstructure for this material

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]
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.000 244.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.000 126.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.001 183.5
SiC (mp-8062) <1 1 0> <1 0 1> 0.001 244.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.001 284.4
SiC (mp-7631) <1 1 0> <1 0 1> 0.001 244.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.001 52.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.001 208.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.001 183.5
SiC (mp-11714) <0 0 1> <1 0 1> 0.002 183.5
Ag (mp-124) <1 1 0> <0 1 0> 0.002 170.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.002 221.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.004 347.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.005 341.6
Au (mp-81) <1 1 0> <0 1 0> 0.005 170.8
AlN (mp-661) <0 0 1> <0 0 1> 0.005 221.2
LaF3 (mp-905) <1 0 1> <1 0 0> 0.006 208.8
AlN (mp-661) <1 0 0> <0 1 0> 0.006 170.8
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.007 325.6
GaTe (mp-542812) <0 1 0> <0 0 1> 0.007 189.6
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.007 227.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.008 208.8
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.008 195.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.009 313.1
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.009 305.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.010 158.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.011 94.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.011 221.2
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.011 56.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.013 94.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.013 221.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.013 221.2
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.014 56.9
GaN (mp-804) <1 0 0> <1 1 0> 0.014 154.5
Cu (mp-30) <1 0 0> <0 0 1> 0.014 221.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.015 94.8
Ge (mp-32) <1 1 0> <0 0 1> 0.015 94.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.015 104.4
GaN (mp-804) <0 0 1> <0 0 1> 0.015 284.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.016 221.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.016 158.0
GaAs (mp-2534) <1 1 0> <0 0 1> 0.016 94.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.016 347.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.017 347.6
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.018 305.9
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.018 94.8
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.019 305.9
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.020 56.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.021 347.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.021 347.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 3 3 0 -4 0
3 13 2 0 -0 0
3 2 8 0 -0 0
0 0 0 4 0 0
-4 -0 -0 0 6 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
39.3 -6.5 -14 0 24.4 0
-6.5 81.5 -21.6 0 1.5 0
-14 -21.6 132.1 0 -6.5 0
0 0 0 229.5 0 -0.8
24.4 1.5 -6.5 0 195.7 0
0 0 0 -0.8 0 111.5
Shear Modulus GV
7 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.16

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KV(IO4)2 (mp-630491) 0.7270 0.000 4
RbV(IO4)2 (mp-565846) 0.6886 0.000 4
ReTeSeCl4 (mp-866695) 0.7165 0.000 4
ReTeSCl4 (mp-866713) 0.6893 0.000 4
TeMoCl7O (mp-617022) 0.7268 0.015 4
KF3 (mp-867934) 0.6502 0.000 2
BaAs2 (mp-31243) 0.6461 0.000 2
OF3 (mp-974002) 0.6430 0.202 2
NaSe2 (mp-15514) 0.6686 0.000 2
SCl2 (mp-28128) 0.6470 0.000 2
KPO3 (mp-675976) 0.5514 1.531 3
KSbO3 (mp-695836) 0.6322 0.872 3
VOF3 (mp-764241) 0.5995 0.029 3
VOF3 (mp-764274) 0.4673 0.011 3
VOF3 (mp-765770) 0.5873 0.022 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

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
-5.9107 eV
Corrected Energy
-127.7503 eV
-127.7503 eV = -118.2131 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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ICSD IDs
  • 249507
Submitted by
User remarks:
  • High pressure experimental phase
  • Vanadium oxide trifluoride

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)