material

NbB2

ID:

mp-450

DOI:

10.17188/1208214

Warnings: [?]
  1. Volume change > 20.0%

Tags: Niobium 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
Non-magnetic
Formation Energy / Atom
-0.693 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
6.73 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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 76.2
AlN (mp-661) <0 0 1> <0 0 1> 0.001 8.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 76.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 25.4
AlN (mp-661) <1 1 0> <1 1 0> 0.007 54.2
AlN (mp-661) <1 0 0> <1 0 0> 0.007 31.3
Au (mp-81) <1 1 1> <0 0 1> 0.013 211.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 211.7
Ge (mp-32) <1 1 0> <1 0 0> 0.018 93.9
CdS (mp-672) <1 0 1> <1 1 0> 0.028 162.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.030 93.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.031 160.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.032 167.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.039 135.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.042 93.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.046 177.4
InSb (mp-20012) <1 1 0> <1 0 0> 0.048 62.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.049 135.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.051 84.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.053 76.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.057 93.9
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.060 127.0
CdTe (mp-406) <1 1 0> <1 0 0> 0.064 62.6
C (mp-48) <1 1 0> <1 0 1> 0.067 67.2
Ag (mp-124) <1 1 1> <0 0 1> 0.077 211.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 1> 0.131 228.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.138 126.5
Si (mp-149) <1 1 0> <1 1 0> 0.142 126.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.147 59.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.153 135.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.153 73.1
Ni (mp-23) <1 1 1> <1 0 1> 0.156 147.8
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.161 39.9
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.191 72.3
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.191 125.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.199 93.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.200 228.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.202 126.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.207 84.7
GaTe (mp-542812) <1 0 1> <1 0 0> 0.207 292.2
SiC (mp-11714) <1 1 0> <1 1 0> 0.212 54.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.213 31.3
Cu (mp-30) <1 1 1> <0 0 1> 0.215 160.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 1> 0.217 228.5
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.218 268.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.243 90.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.243 126.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.244 239.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.260 174.7
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.261 198.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
579 120 195 0 0 0
120 579 195 0 0 0
195 195 417 0 0 0
0 0 0 209 0 0
0 0 0 0 209 0
0 0 0 0 0 229
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.1 -0.9 0 0 0
-0.1 2.1 -0.9 0 0 0
-0.9 -0.9 3.2 0 0 0
0 0 0 4.8 0 0
0 0 0 0 4.8 0
0 0 0 0 0 4.4
Shear Modulus GV
200 GPa
Bulk Modulus KV
288 GPa
Shear Modulus GR
190 GPa
Bulk Modulus KR
286 GPa
Shear Modulus GVRH
195 GPa
Bulk Modulus KVRH
287 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Nb_pv B
Final Energy/Atom
-8.5178 eV
Corrected Energy
-25.5535 eV
-25.5535 eV = -25.5535 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 614884
  • 614902
  • 44457
  • 614892
  • 614894
  • 614904
  • 614900
  • 30421
  • 656214
  • 614889
  • 30328
  • 108068
  • 614908

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)