material

V

ID:

mp-146

DOI:

10.17188/1190785


Tags: Vanadium hydride (2/1) - beta Vanadium difluoride Vandium Vanadium

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
0.000 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
6.31 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiF (mp-1138) <1 1 1> <1 1 1> 0.003 201.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.005 71.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.011 139.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.012 50.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.016 161.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.023 170.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.023 188.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.024 62.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.024 50.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.026 62.1
PbS (mp-21276) <1 0 0> <1 0 0> 0.026 35.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.026 62.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.033 139.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.033 188.2
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.034 170.2
Al (mp-134) <1 1 0> <1 1 0> 0.038 139.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.041 80.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.042 108.6
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.043 80.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.047 80.6
CdS (mp-672) <1 0 1> <1 0 0> 0.048 98.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.048 108.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.050 188.2
CdS (mp-672) <1 1 0> <1 1 1> 0.053 248.3
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.055 202.7
SiC (mp-11714) <1 1 1> <1 0 0> 0.059 331.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.060 108.6
AlN (mp-661) <1 0 1> <1 1 0> 0.060 88.7
LaF3 (mp-905) <1 1 0> <1 1 1> 0.066 93.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.073 286.7
InP (mp-20351) <1 1 1> <1 1 1> 0.077 62.1
InP (mp-20351) <1 1 0> <1 1 0> 0.079 50.7
Mg (mp-153) <0 0 1> <1 1 1> 0.079 62.1
GaN (mp-804) <0 0 1> <1 1 1> 0.081 62.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.081 114.0
InP (mp-20351) <1 0 0> <1 0 0> 0.085 35.8
Ge (mp-32) <1 1 0> <1 1 0> 0.094 139.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 139.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.094 71.7
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.096 228.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.097 25.3
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.100 197.1
CdS (mp-672) <1 1 1> <1 1 1> 0.102 263.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.104 17.9
Al (mp-134) <1 0 0> <1 0 0> 0.112 80.6
C (mp-66) <1 1 1> <1 0 0> 0.119 197.1
CdS (mp-672) <0 0 1> <1 1 1> 0.122 15.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.127 259.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.135 240.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.143 186.2
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) 2.38, 0.15 0.13
(110) 2.42, 0.15 0.36
(310) 2.47, 0.15 0.27
(320) 2.49, 0.16 0.09
(210) 2.51, 0.16 0.00
(331) 2.61, 0.16 0.00
(321) 2.65, 0.17 0.06
(221) 2.65, 0.17 0.00
(332) 2.66, 0.17 0.10
(211) 2.69, 0.17 0.00
(111) 2.70, 0.17 0.00
(322) 2.71, 0.17 0.00

Average (area-fraction-weighted) surface energy:
     γ = 2.47, 0.15

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
276 131 131 -0 0 0
131 276 131 -0 -0 0
131 131 276 -0 0 0
-0 -0 -0 16 0 -0
0 -0 0 0 16 -0
0 0 0 -0 -0 16
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.7 -1.7 0 0 0
-1.7 5.2 -1.7 0 0 0
-1.7 -1.7 5.2 0 0 0
0 0 0 64.1 0 0
0 0 0 0 64.1 0
0 0 0 0 0 64.1
Shear Modulus GV
38 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
3.42
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: V_pv
Final Energy/Atom
-9.0778 eV
Corrected Energy
-9.0778 eV
-9.0778 eV = -9.0778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53792
  • 44322
  • 43619
  • 260470
  • 43718
  • 76167
  • 44873
  • 76269
  • 60614
  • 151408
  • 653394
  • 653395
  • 62131
  • 653398
  • 653399
  • 52537
  • 171003
  • 43420
  • 44509

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)