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
NM
Formation Energy / Atom
-0.242 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

Electronic Structure

Topological data for ICSD ID 26937 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Hf2NiP (mp-5918) 0.5481 0.000 3
Zr2CoP (mp-29152) 0.4835 0.000 3
Zr2NiP (mp-29153) 0.5183 0.000 3
Hf2CoP (mp-29154) 0.4885 0.000 3
Ba2PtAu (mp-675690) 0.4815 0.003 3
SrCa2In2Ge (mp-619206) 0.4027 0.106 4
CaGa (mp-6914) 0.3922 0.000 2
FeB (mp-20787) 0.3476 0.085 2
FeB (mp-1007881) 0.2854 0.006 2
FeB (mp-1080525) 0.2710 0.000 2
FeB (mp-647888) 0.3531 0.085 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1016/j.apcata.2003.09.037
The NiB amorphous alloy catalyst was prepared by the chemical reduction method. An aqueous solution of KBH4 (2.0mol/l) was added dropwise to the 0.1mol/l Ni(NO3)2 aqueous solution under vigorous sti [...]
10.1016/j.apcata.2005.01.023
Alloy catalysts of P-1NiB and P-1CoB were prepared by reduction of their acetate salts with NaBH4 in aqueous solution. Alloy catalysts of P-2WNiB and P-2WCoB were similarly prepared in ethanolic solut [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition NiB.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv B
Final Energy/Atom
-6.4717 eV
Corrected Energy
-25.8868 eV
-25.8868 eV = -25.8868 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 26937
  • 614982
Submitted by
User remarks:
  • Nickel boride (1/1)

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)