material

VB2

ID:

mp-1491

DOI:

10.17188/1190962


Tags: Vanadium boride (1/2)

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
-0.743 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
5.11 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.005 101.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.016 31.1
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.022 191.4
AlN (mp-661) <0 0 1> <0 0 1> 0.026 101.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.034 23.4
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.035 191.4
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.042 275.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.059 31.1
Al (mp-134) <1 0 0> <1 0 0> 0.060 81.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.061 18.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.061 154.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.062 72.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.063 81.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.068 263.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.070 154.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.071 72.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.073 194.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.075 191.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.080 81.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.090 154.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.098 36.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.111 154.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.120 110.1
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.120 155.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.121 70.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.126 154.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.132 23.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.139 194.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.143 317.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.144 249.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.146 194.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.156 124.6
Te2W (mp-22693) <0 0 1> <1 0 0> 0.168 154.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.169 172.6
YVO4 (mp-19133) <1 0 1> <1 0 1> 0.177 275.2
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.184 225.8
BN (mp-984) <0 0 1> <0 0 1> 0.201 70.1
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.210 172.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.228 101.2
GaP (mp-2490) <1 1 0> <1 0 0> 0.230 172.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.232 225.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.233 118.1
Mg (mp-153) <1 0 1> <1 0 1> 0.233 95.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.238 172.6
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.243 110.1
WS2 (mp-224) <1 0 0> <1 0 1> 0.244 179.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.245 72.7
Si (mp-149) <1 0 0> <1 0 0> 0.245 118.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.254 218.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.256 263.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
681 124 126 0 0 0
124 681 126 0 0 0
126 126 487 0 0 0
0 0 0 224 0 0
0 0 0 0 224 0
0 0 0 0 0 278
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.2 -0.3 0 0 0
-0.2 1.6 -0.3 0 0 0
-0.3 -0.3 2.2 0 0 0
0 0 0 4.5 0 0
0 0 0 0 4.5 0
0 0 0 0 0 3.6
Shear Modulus GV
243 GPa
Bulk Modulus KV
289 GPa
Shear Modulus GR
239 GPa
Bulk Modulus KR
282 GPa
Shear Modulus GVRH
241 GPa
Bulk Modulus KVRH
286 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: B V_pv
Final Energy/Atom
-8.2211 eV
Corrected Energy
-24.6633 eV
-24.6633 eV = -24.6633 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 165125
  • 167793
  • 615657
  • 167795
  • 167794
  • 615663
  • 167792
  • 30417
  • 615666
  • 615667
  • 167796
  • 167797
  • 167798
  • 615674
  • 30331
  • 615678

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)