material

Si2Ni
ID:

mp-2291
DOI:

10.17188/1199076

Tags: Nickel silicide (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
NM
Formation Energy / Atom
-0.354 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
4.72 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 76634 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane 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]
Ge (mp-32) <1 0 0> <1 0 0> 0.000 265.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 153.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 153.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.003 167.1
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.003 204.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.004 125.3
Cu (mp-30) <1 0 0> <1 0 0> 0.010 118.2
Cu (mp-30) <1 1 0> <1 1 0> 0.011 167.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.012 265.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.014 83.6
C (mp-48) <0 0 1> <1 1 1> 0.015 204.7
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.017 177.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.017 265.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.018 153.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.018 147.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.019 204.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.019 325.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.020 51.2
Al (mp-134) <1 0 0> <1 0 0> 0.024 147.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.029 125.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.030 88.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.036 125.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.040 265.9
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.042 118.2
WS2 (mp-224) <1 1 0> <1 0 0> 0.045 236.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.047 167.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.048 153.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.048 250.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.049 125.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.053 88.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.053 88.6
C (mp-66) <1 1 1> <1 1 1> 0.062 153.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.064 236.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.066 147.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.080 325.0
Ni (mp-23) <1 1 0> <1 1 0> 0.080 334.2
Mg (mp-153) <0 0 1> <1 0 0> 0.085 88.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.086 236.3
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.089 295.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.091 29.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.096 292.5
C (mp-48) <1 1 0> <1 1 0> 0.097 167.1
Si (mp-149) <1 0 0> <1 0 0> 0.099 29.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.099 41.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.099 88.6
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.102 265.9
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.103 51.2
Si (mp-149) <1 1 0> <1 1 0> 0.107 41.8
Al (mp-134) <1 1 0> <1 1 0> 0.107 250.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.111 204.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
160 145 145 0 0 0
145 160 145 0 0 0
145 145 160 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 75
Compliance Tensor Sij (10-12Pa-1)
47.4 -22.6 -22.6 0 0 0
-22.6 47.4 -22.6 0 0 0
-22.6 -22.6 47.4 0 0 0
0 0 0 13.3 0 0
0 0 0 0 13.3 0
0 0 0 0 0 13.3
Shear Modulus GV
48 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
10.32
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmNiSb (mp-4025) 0.0000 0.000 3
HoNiSb (mp-4174) 0.0000 0.000 3
LiAlSi (mp-3161) 0.0000 0.000 3
VFeSb (mp-10756) 0.0000 0.445 3
ThSnPt (mp-19886) 0.0000 0.000 3
SiO2 (mp-10064) 0.0000 1.272 2
NbH2 (mp-24154) 0.0000 0.000 2
Cu2Se (mp-22297) 0.0000 0.150 2
GdH2 (mp-24092) 0.0000 0.000 2
TbH2 (mp-24724) 0.0000 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].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv
Final Energy/Atom
-5.8963 eV
Corrected Energy
-17.6889 eV
-17.6889 eV = -17.6889 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 646575
  • 646567
  • 646568
  • 76634
  • 163352
  • 76715
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User remarks:
  • Nickel silicide (1/2)

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)