material

V2O5

ID:

mp-25620

DOI:

10.17188/1200822


Tags: Divanadium pentaoxide Shcherbinaite Vanadium pentaoxide Vanadium oxide Deuterium vanadium oxide (0.04/2/5)

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
-2.305 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
3.05 g/cm3

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

Decomposes To
Stable
Band Gap
2.156 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
Pmmn [59]
Hall
P 2 2ab 1ab
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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 136.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.001 136.8
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.002 275.2
LiNbO3 (mp-3731) <1 1 0> <0 0 1> 0.004 256.6
AlN (mp-661) <0 0 1> <0 1 1> 0.009 135.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.010 290.8
GaN (mp-804) <1 1 0> <0 0 1> 0.011 290.8
CdTe (mp-406) <1 1 1> <1 0 1> 0.015 228.7
GaN (mp-804) <1 0 1> <0 0 1> 0.015 153.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.015 218.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.016 136.8
WS2 (mp-224) <1 0 1> <0 0 1> 0.016 136.8
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.017 272.8
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.018 125.8
InSb (mp-20012) <1 1 1> <1 0 1> 0.019 228.7
GaTe (mp-542812) <0 0 1> <0 1 1> 0.020 226.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.023 272.8
CdS (mp-672) <0 0 1> <0 0 1> 0.023 136.8
Ag (mp-124) <1 1 0> <0 0 1> 0.025 171.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.025 137.6
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.028 125.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.030 290.8
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.031 285.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.031 272.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.033 272.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.033 68.4
Ni (mp-23) <1 0 0> <0 0 1> 0.035 205.3
Cu (mp-30) <1 0 0> <0 0 1> 0.035 51.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.035 272.8
Au (mp-81) <1 1 0> <0 0 1> 0.035 171.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.036 256.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.040 205.3
Te2W (mp-22693) <1 1 1> <0 1 1> 0.042 226.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.043 307.9
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.043 256.6
TePb (mp-19717) <1 1 1> <1 0 1> 0.047 228.7
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.050 317.0
PbS (mp-21276) <1 0 0> <1 0 1> 0.052 285.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.052 68.4
SiC (mp-11714) <1 0 1> <0 1 0> 0.054 293.5
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.055 272.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.057 325.0
C (mp-48) <1 0 0> <0 0 1> 0.058 136.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.058 307.9
Ge (mp-32) <1 0 0> <1 0 0> 0.058 272.8
Al (mp-134) <1 1 1> <0 0 1> 0.059 307.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.060 125.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.060 325.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.060 205.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.064 272.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
16 24 11 0 0 0
24 165 96 0 0 0
11 96 208 0 0 0
0 0 0 44 0 0
0 0 0 0 14 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
83.1 -13.1 1.8 0 0 0
-13.1 10.4 -4.1 0 0 0
1.8 -4.1 6.6 0 0 0
0 0 0 22.9 0 0
0 0 0 0 74 0
0 0 0 0 0 52.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
8.83
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.35 0.00 0.00
-0.00 3.40 0.00
0.00 -0.00 5.90
Dielectric Tensor εij (total)
17.49 0.00 0.00
0.00 4.19 -0.00
0.00 -0.00 19.33
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.88
Polycrystalline dielectric constant εpoly
(total)
13.67
Refractive Index n
2.21
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: O V_pv
Final Energy/Atom
-7.4420 eV
Corrected Energy
-117.9386 eV
-117.9386 eV = -104.1877 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99808
  • 157988
  • 647638
  • 653926
  • 82151
  • 82152
  • 24042
  • 40488
  • 15798
  • 94904
  • 41030
  • 60767

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)