material

VB

ID:

mp-9973

DOI:

10.17188/1317210


Tags: Vanadium boride (1/1)

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
-0.850 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
5.63 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
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]
SiC (mp-7631) <1 1 1> <0 0 1> 0.001 245.3
GaN (mp-804) <1 0 1> <1 0 0> 0.002 95.4
MgO (mp-1265) <1 1 0> <1 0 1> 0.003 102.7
Ni (mp-23) <1 1 1> <1 1 0> 0.011 127.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.019 136.9
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.049 98.1
SiC (mp-11714) <1 1 0> <0 0 1> 0.057 269.8
Te2W (mp-22693) <0 0 1> <0 1 0> 0.067 154.1
Fe2O3 (mp-24972) <1 1 0> <0 1 0> 0.070 244.7
Au (mp-81) <1 1 1> <0 1 0> 0.076 90.6
C (mp-48) <1 1 1> <0 1 0> 0.083 235.7
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.091 136.0
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.095 78.5
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.105 190.4
GaP (mp-2490) <1 1 1> <0 1 0> 0.122 317.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.123 54.4
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.131 136.0
Ag (mp-124) <1 1 1> <0 1 0> 0.136 90.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.143 310.1
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.144 280.7
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.154 209.2
Mg (mp-153) <1 0 1> <1 0 0> 0.168 95.4
CdS (mp-672) <1 1 1> <1 0 0> 0.179 262.4
C (mp-66) <1 0 0> <1 0 0> 0.184 190.9
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.199 299.1
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.209 262.9
Ni (mp-23) <1 0 0> <0 1 1> 0.225 183.1
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.231 34.2
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.232 154.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.238 262.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.238 18.1
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.264 81.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.267 90.6
BN (mp-984) <1 0 0> <0 1 0> 0.268 117.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.278 262.4
C (mp-48) <1 0 1> <0 0 1> 0.289 98.1
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.293 136.9
GaN (mp-804) <0 0 1> <1 1 0> 0.297 127.6
SiC (mp-11714) <0 0 1> <0 1 0> 0.306 81.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.317 98.1
SiC (mp-7631) <0 0 1> <0 1 0> 0.325 81.6
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.336 153.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.340 262.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.341 190.9
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.343 45.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.343 220.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.346 190.9
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.348 281.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.354 226.6
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.355 117.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
502 123 154 0 0 0
123 640 76 0 0 0
154 76 609 0 0 0
0 0 0 215 0 0
0 0 0 0 279 0
0 0 0 0 0 215
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.4 -0.5 0 0 0
-0.4 1.6 -0.1 0 0 0
-0.5 -0.1 1.8 0 0 0
0 0 0 4.7 0 0
0 0 0 0 3.6 0
0 0 0 0 0 4.7
Shear Modulus GV
235 GPa
Bulk Modulus KV
273 GPa
Shear Modulus GR
229 GPa
Bulk Modulus KR
272 GPa
Shear Modulus GVRH
232 GPa
Bulk Modulus KVRH
273 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
96
U Values
--
Pseudopotentials
VASP PAW: B V_pv
Final Energy/Atom
-8.7283 eV
Corrected Energy
-34.9133 eV
-34.9133 eV = -34.9133 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42952
  • 615658

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)