material

NiB

ID:

mp-14019

DOI:

10.17188/1189883


Tags: Nickel 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
-0.241 eV

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

Energy Above Hull / Atom
0.003 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
7.17 g/cm3

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

Decomposes To
Ni4B3 + B
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]
Au (mp-81) <1 1 1> <0 1 0> 0.008 210.4
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.012 78.9
Y3Fe5O12 (mp-19648) <1 0 0> <0 1 0> 0.013 157.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.015 43.8
KP(HO2)2 (mp-23959) <0 0 1> <0 1 0> 0.017 227.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 1 0> 0.018 114.0
InSb (mp-20012) <1 0 0> <0 1 0> 0.020 43.8
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.029 43.8
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.029 114.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.033 160.0
Cu (mp-30) <1 1 0> <0 0 1> 0.033 130.1
LaF3 (mp-905) <1 1 0> <1 0 1> 0.036 92.3
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.040 215.4
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.040 187.1
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.041 256.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.043 256.0
Au (mp-81) <1 1 0> <0 1 0> 0.044 122.7
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.045 108.4
AlN (mp-661) <1 0 0> <0 1 0> 0.047 140.3
Ag (mp-124) <1 1 0> <0 1 0> 0.048 122.7
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.049 227.9
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.050 160.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.057 131.5
Au (mp-81) <1 0 0> <0 1 0> 0.058 17.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.059 61.5
WS2 (mp-224) <0 0 1> <1 0 1> 0.059 61.5
InP (mp-20351) <1 1 1> <1 0 1> 0.059 61.5
Mg (mp-153) <0 0 1> <1 0 1> 0.060 61.5
Mg (mp-153) <1 0 1> <0 1 1> 0.061 93.5
C (mp-66) <1 0 0> <0 1 0> 0.065 114.0
CdS (mp-672) <0 0 1> <1 0 1> 0.074 30.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.078 108.4
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.078 153.9
SiC (mp-7631) <1 0 1> <0 1 0> 0.084 333.1
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.085 298.1
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.092 224.0
CsI (mp-614603) <1 0 0> <0 1 1> 0.092 187.1
Mg (mp-153) <1 1 0> <1 1 1> 0.093 288.0
Al (mp-134) <1 1 0> <1 1 1> 0.098 160.0
CsI (mp-614603) <1 1 1> <1 0 1> 0.099 215.4
InP (mp-20351) <1 0 0> <0 1 0> 0.105 35.1
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.106 128.0
C (mp-48) <1 0 0> <0 1 0> 0.109 96.4
GaTe (mp-542812) <1 0 1> <0 1 0> 0.110 298.1
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.111 184.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.115 166.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.123 219.2
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.129 166.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.134 43.8
Ag (mp-124) <1 0 0> <0 1 0> 0.135 17.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
410 173 194 0 0 0
173 485 194 0 0 0
194 194 335 0 0 0
0 0 0 124 0 0
0 0 0 0 112 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.6 -1.7 0 0 0
-0.6 2.8 -1.3 0 0 0
-1.7 -1.3 4.7 0 0 0
0 0 0 8 0 0
0 0 0 0 8.9 0
0 0 0 0 0 9.4
Shear Modulus GV
113 GPa
Bulk Modulus KV
262 GPa
Shear Modulus GR
109 GPa
Bulk Modulus KR
257 GPa
Shear Modulus GVRH
111 GPa
Bulk Modulus KVRH
259 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: B Ni_pv
Final Energy/Atom
-6.4693 eV
Corrected Energy
-25.8773 eV
-25.8773 eV = -25.8773 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26937
  • 614982

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)