material

V2O5

ID:

mp-510748

DOI:

10.17188/1263073


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
Unknown
Formation Energy / Atom
-2.293 eV

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

Energy Above Hull / Atom
0.012 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
2.68 g/cm3

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

Decomposes To
V2O5
Band Gap
2.424 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
SiO2 (mp-6930) <0 0 1> <0 0 1> -0.013 195.7
BN (mp-984) <0 0 1> <0 0 1> -0.008 195.7
ZnO (mp-2133) <0 0 1> <0 0 1> -0.006 352.2
SiC (mp-7631) <1 0 0> <0 0 1> -0.003 234.8
Cu (mp-30) <1 0 0> <0 0 1> 0.000 39.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.000 234.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.000 156.5
Cu (mp-30) <1 1 0> <0 1 0> 0.001 166.7
GaAs (mp-2534) <1 0 0> <1 1 0> 0.002 131.5
Ge (mp-32) <1 0 0> <1 1 0> 0.005 131.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.005 124.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.005 124.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.006 131.5
AlN (mp-661) <1 0 1> <0 0 1> 0.006 195.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 195.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.011 273.9
LaF3 (mp-905) <0 0 1> <0 1 1> 0.012 228.7
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.012 228.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.013 261.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.016 313.1
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.018 131.5
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.019 285.8
KCl (mp-23193) <1 1 1> <0 1 1> 0.020 285.8
ZnO (mp-2133) <1 0 0> <0 1 1> 0.021 228.7
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.024 131.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.025 117.4
LaF3 (mp-905) <1 0 0> <0 0 1> 0.025 156.5
AlN (mp-661) <1 1 1> <0 0 1> 0.029 117.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.031 352.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.032 352.2
SiC (mp-11714) <1 0 1> <0 1 0> 0.032 291.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.035 273.9
AlN (mp-661) <0 0 1> <0 1 1> 0.035 171.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.035 195.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.037 273.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.041 195.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.043 313.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.044 78.3
CdS (mp-672) <1 1 1> <0 0 1> 0.048 156.5
Al (mp-134) <1 0 0> <1 1 0> 0.049 131.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.050 195.7
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.052 285.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.052 117.4
CdS (mp-672) <1 0 1> <0 0 1> 0.057 352.2
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.058 171.5
C (mp-66) <1 1 1> <0 0 1> 0.059 195.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.059 117.4
Mg (mp-153) <1 0 0> <0 0 1> 0.060 273.9
WS2 (mp-224) <1 0 0> <0 1 1> 0.060 228.7
Si (mp-149) <1 0 0> <0 0 1> 0.062 117.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
7 8 1 0 0 0
8 139 85 0 0 0
1 85 170 0 0 0
0 0 0 39 0 0
0 0 0 0 -2 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
156.5 -11.6 4.5 0 0 0
-11.6 11.2 -5.5 0 0 0
4.5 -5.5 8.6 0 0 0
0 0 0 25.8 0 0
0 0 0 0 -464.8 0
0 0 0 0 0 103.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
-60 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
-18 GPa
Bulk Modulus KVRH
31 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.85

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
4
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv
Final Energy/Atom
-7.4299 eV
Corrected Energy
-235.5403 eV
-235.5403 eV = -208.0385 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4560 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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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)