material

VH2O3

ID:

mp-32449

DOI:

10.17188/1206227


Tags: Divanadium tetraoxide dihydrate Duttonite

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
Unknown
Formation Energy / Atom
-1.918 eV

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

Energy Above Hull / Atom
0.021 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
3.19 g/cm3

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

Decomposes To
VO2 + H2O
Band Gap
1.814 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
C2/c [15]
Hall
-C 2yc
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 ↑ ↓

  • 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]
GaSe (mp-1943) <1 0 0> <1 0 -1> 0.001 67.9
TiO2 (mp-390) <0 0 1> <1 0 1> 0.004 57.9
CdTe (mp-406) <1 1 0> <0 0 1> 0.010 123.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.011 165.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.012 165.1
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.013 165.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.014 123.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.016 94.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.017 299.4
CaCO3 (mp-3953) <1 0 1> <1 0 -1> 0.020 271.6
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.021 275.2
GaSe (mp-1943) <0 0 1> <1 0 -1> 0.021 101.8
C (mp-48) <0 0 1> <1 1 -1> 0.024 194.0
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.027 173.7
GaN (mp-804) <1 0 1> <0 0 1> 0.031 247.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.032 164.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.040 123.5
Ag (mp-124) <1 1 1> <1 0 -1> 0.042 237.6
WS2 (mp-224) <1 0 0> <0 1 1> 0.043 137.5
LaF3 (mp-905) <1 1 0> <0 1 1> 0.043 274.9
GaSb (mp-1156) <1 1 0> <0 1 0> 0.046 55.0
PbSe (mp-2201) <1 1 0> <0 1 0> 0.046 55.0
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.046 137.5
CdSe (mp-2691) <1 1 0> <0 1 0> 0.048 55.0
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.049 288.2
Ni (mp-23) <1 0 0> <1 0 -1> 0.053 305.5
Ag (mp-124) <1 1 0> <0 1 0> 0.054 220.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.054 123.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.055 288.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.055 288.2
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.056 239.6
TeO2 (mp-2125) <1 0 1> <1 0 -1> 0.057 305.5
BN (mp-984) <0 0 1> <0 0 1> 0.061 82.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.063 288.2
AlN (mp-661) <1 0 1> <1 0 0> 0.066 70.8
SiC (mp-8062) <1 1 0> <0 1 0> 0.066 55.0
SiC (mp-7631) <1 1 0> <0 1 0> 0.069 165.1
C (mp-66) <1 1 0> <0 1 0> 0.070 55.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.072 239.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.072 354.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.074 231.6
YVO4 (mp-19133) <0 0 1> <1 1 -1> 0.074 258.7
Au (mp-81) <1 1 0> <0 1 0> 0.075 220.1
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.077 236.0
Au (mp-81) <1 1 1> <1 0 -1> 0.077 237.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.079 188.8
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.081 55.0
Cu (mp-30) <1 0 0> <1 0 0> 0.081 212.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.084 354.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.084 118.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 41 28 0 -2 0
41 168 54 0 -2 0
28 54 199 0 3 0
0 0 0 57 0 -0
-2 -2 3 0 30 0
0 0 0 -0 0 68
Compliance Tensor Sij (10-12Pa-1)
11.4 -2.5 -1 0 0.6 0
-2.5 7.1 -1.6 0 0.5 0
-1 -1.6 5.6 0 -0.6 0
0 0 0 17.4 0 0.1
0.6 0.5 -0.6 0 33.3 0
0 0 0 0.1 0 14.7
Shear Modulus GV
54 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
216
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: H O V_pv
Final Energy/Atom
-6.3475 eV
Corrected Energy
-83.7476 eV
-83.7476 eV = -76.1699 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.3640 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16727
Submitted by
User remarks:
  • origin unknown

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)