material

NbB

ID:

mp-2580

DOI:

10.17188/1201056


Tags: Niobium(III) boride Niobium 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
-0.762 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
7.44 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]
Mg (mp-153) <0 0 1> <0 1 0> 0.008 52.7
Mg (mp-153) <1 0 0> <1 0 0> 0.016 83.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.016 52.7
WS2 (mp-224) <0 0 1> <0 1 0> 0.017 52.7
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.020 137.1
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.029 154.8
CdTe (mp-406) <1 1 0> <0 1 1> 0.033 61.9
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.038 92.9
InSb (mp-20012) <1 1 0> <0 1 1> 0.046 61.9
LaF3 (mp-905) <0 0 1> <0 1 0> 0.049 316.5
Te2W (mp-22693) <1 0 0> <0 1 0> 0.054 295.4
Al (mp-134) <1 1 0> <0 1 1> 0.059 92.9
Te2W (mp-22693) <0 0 1> <1 0 0> 0.061 111.7
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.064 123.8
GaAs (mp-2534) <1 1 0> <0 1 1> 0.074 92.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.095 251.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.107 52.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.108 253.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.119 94.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.121 94.9
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.122 221.5
TiO2 (mp-390) <0 0 1> <0 1 1> 0.124 216.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.126 158.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.130 279.2
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.134 92.9
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.150 263.7
CdS (mp-672) <1 1 0> <0 1 0> 0.153 200.4
Mg (mp-153) <1 1 0> <0 1 0> 0.157 200.4
BN (mp-984) <1 1 0> <1 0 1> 0.157 201.6
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.159 263.7
Ge (mp-32) <1 1 0> <0 1 1> 0.170 92.9
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.175 167.5
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.179 52.7
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.184 137.1
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.195 232.1
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.196 200.4
WS2 (mp-224) <1 0 0> <1 1 0> 0.207 89.5
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.207 147.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.214 87.3
NaCl (mp-22862) <1 1 0> <0 1 1> 0.215 92.9
GaSe (mp-1943) <1 1 0> <0 0 1> 0.222 116.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.230 320.1
GaN (mp-804) <1 0 0> <1 0 0> 0.231 83.7
CdS (mp-672) <0 0 1> <0 1 0> 0.236 168.8
SiC (mp-7631) <1 1 0> <0 1 1> 0.238 247.7
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.251 221.5
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.263 278.6
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.267 263.7
TePb (mp-19717) <1 1 0> <0 1 1> 0.273 61.9
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.280 119.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
474 141 167 0 0 0
141 513 122 0 0 0
167 122 528 0 0 0
0 0 0 188 0 0
0 0 0 0 237 0
0 0 0 0 0 208
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.5 -0.7 0 0 0
-0.5 2.2 -0.3 0 0 0
-0.7 -0.3 2.2 0 0 0
0 0 0 5.3 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.8
Shear Modulus GV
199 GPa
Bulk Modulus KV
264 GPa
Shear Modulus GR
196 GPa
Bulk Modulus KR
264 GPa
Shear Modulus GVRH
197 GPa
Bulk Modulus KVRH
264 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: B Nb_pv
Final Energy/Atom
-9.1598 eV
Corrected Energy
-36.6390 eV
-36.6390 eV = -36.6390 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42953
  • 656210
  • 614903
  • 614885
  • 614895

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)