Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Nickel silicide (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
Formation Energy / Atom
-0.402 eV

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

Energy Above Hull / Atom
0.086 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.

6.31 g/cm3

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

Decomposes To
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
P213 [198]
P 2ac 2ab 3
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

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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%)


A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlPd (mp-7189) 0.0624 0.002 2
HgPd (mp-8675) 0.0667 0.075 2
AlPt (mp-10904) 0.0666 0.000 2
AgHg (mp-758523) 0.0334 0.087 2
MgPt (mp-12651) 0.0624 0.000 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

Self-catalytic NiSix nanowires were grown on nickel foam by means of a CVD growth method with SiH4 diluted in H2 as the precursor. First, the nickel foam (99.99% purity) with a diameter of 14mm was [...]
N type (100) oriented silicon substrates were used to obtain Ni/poly-Si/SiO2 gate stacks. NiSi FUSI gate stacks were fabricated using a modified manufacturing CMOS process flows with thermally growth [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition SiNi.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Si Ni_pv
Final Energy/Atom
-6.0038 eV
Corrected Energy
-48.0305 eV
-48.0305 eV = -48.0305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 187621
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User remarks:
  • Nickel silicide (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)