material

V

ID:

mp-8632

DOI:

10.17188/1309814


Tags: 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
0.243 eV

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

Energy Above Hull / Atom
0.243 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
6.07 g/cm3

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

Decomposes To
V
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
Fm3m [225]
Hall
-F 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]
YAlO3 (mp-3792) <0 1 0> <1 0 0> -1.327 116.7
ZrO2 (mp-2858) <0 0 1> <1 1 0> -1.096 82.5
GdScO3 (mp-5690) <0 1 1> <1 1 0> -1.018 165.0
ZrO2 (mp-2858) <1 0 -1> <1 1 0> -0.908 144.4
TiO2 (mp-2657) <1 0 1> <1 1 0> -0.890 103.1
CdWO4 (mp-19387) <0 0 1> <1 0 0> -0.822 277.1
SiC (mp-11714) <1 0 0> <1 0 0> -0.787 248.0
SiO2 (mp-6930) <1 1 0> <1 1 0> -0.781 144.4
GaP (mp-2490) <1 1 1> <1 0 0> -0.769 262.5
CaF2 (mp-2741) <1 1 1> <1 0 0> -0.763 262.5
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.714 131.3
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.680 306.3
Si (mp-149) <1 1 1> <1 0 0> -0.650 262.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.645 145.9
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.643 262.5
SiO2 (mp-6930) <1 0 1> <1 0 0> -0.620 320.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.558 218.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> -0.513 309.4
Te2Mo (mp-602) <1 0 1> <1 1 0> -0.512 165.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> -0.442 226.9
Au (mp-81) <1 1 1> <1 0 0> -0.436 364.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.433 61.9
C (mp-48) <1 1 0> <1 1 0> -0.419 165.0
Al2O3 (mp-1143) <1 1 0> <1 0 0> -0.412 218.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.387 218.8
Ag (mp-124) <1 1 1> <1 0 0> -0.369 364.6
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.365 82.5
WSe2 (mp-1821) <1 0 0> <1 1 0> -0.342 247.5
Mg (mp-153) <1 0 0> <1 1 1> -0.337 50.5
CdS (mp-672) <1 0 1> <1 1 0> -0.294 226.9
CdWO4 (mp-19387) <1 1 0> <1 1 1> -0.251 328.4
ZrO2 (mp-2858) <1 1 -1> <1 0 0> -0.246 233.4
BN (mp-984) <1 0 0> <1 0 0> -0.246 58.3
ZrO2 (mp-2858) <1 1 1> <1 0 0> -0.214 262.5
Te2W (mp-22693) <0 0 1> <1 1 1> -0.200 202.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> -0.171 277.1
BN (mp-984) <0 0 1> <1 1 0> -0.164 82.5
GaTe (mp-542812) <0 0 1> <1 1 0> -0.160 226.9
SiO2 (mp-6930) <0 0 1> <1 1 0> -0.154 330.0
TiO2 (mp-390) <1 0 1> <1 0 0> -0.138 116.7
InAs (mp-20305) <1 1 1> <1 1 0> -0.138 330.0
Te2W (mp-22693) <0 1 0> <1 1 0> -0.138 165.0
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.136 185.6
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.127 226.9
ZnTe (mp-2176) <1 1 1> <1 1 0> -0.127 330.0
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.124 131.3
MoS2 (mp-1434) <1 0 0> <1 1 1> -0.123 202.1
AlN (mp-661) <1 1 1> <1 1 1> -0.123 202.1
TiO2 (mp-390) <1 0 0> <1 0 0> -0.111 72.9
BN (mp-984) <1 1 1> <1 0 0> -0.107 233.4
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)
(210) 1.41, 0.09 0.86
(321) 1.54, 0.10 0.14
(332) 1.69, 0.11 0.00
(320) 1.76, 0.11 0.00
(310) 1.83, 0.11 0.00
(100) 2.20, 0.14 0.00
(331) 2.37, 0.15 0.00
(311) 2.48, 0.15 0.00
(111) * 2.49, 0.16 0.00
(322) 2.50, 0.16 0.00
(221) 2.68, 0.17 0.00
(110) 2.74, 0.17 0.00
(211) 2.80, 0.17 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 1.43, 0.09

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 259 259 0 0 0
259 20 259 0 0 0
259 259 20 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
-2.2 2 2 0 0 0
2 -2.2 2 0 0 0
2 2 -2.2 0 0 0
0 0 0 157.9 0 0
0 0 0 0 157.9 0
0 0 0 0 0 157.9
Shear Modulus GV
-44 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
-17 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
-25.10
Poisson's Ratio
0.55

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: V_pv
Final Energy/Atom
-8.8344 eV
Corrected Energy
-8.8344 eV
-8.8344 eV = -8.8344 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41504

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)