material

SiNi2

ID:

mp-507

DOI:

10.17188/1262788


Tags: Dinickel silicide - theta Nickel silicide (2/1) - HT Nickel silicide (2/1)

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
-0.502 eV

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

Energy Above Hull / Atom
0.051 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
7.35 g/cm3

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

Decomposes To
SiNi2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
GaAs (mp-2534) <1 1 1> <0 0 1> 0.001 171.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 171.6
C (mp-48) <1 1 0> <1 0 0> 0.003 233.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.004 52.8
SiC (mp-11714) <1 1 0> <1 1 1> 0.005 108.5
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.016 325.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.019 250.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.025 211.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.028 52.8
Ge (mp-32) <1 1 1> <0 0 1> 0.028 171.6
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.035 291.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.035 211.2
GaAs (mp-2534) <1 1 0> <1 1 1> 0.035 325.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.053 325.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.055 252.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.057 277.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.063 211.2
Si (mp-149) <1 1 0> <0 0 1> 0.064 211.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.065 155.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.066 155.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.076 330.3
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.077 258.4
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.087 289.2
Ge (mp-32) <1 1 0> <1 1 1> 0.090 325.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.094 237.6
Al (mp-134) <1 0 0> <1 0 0> 0.095 213.7
Au (mp-81) <1 1 0> <0 0 1> 0.099 198.0
SiC (mp-7631) <1 0 1> <1 0 0> 0.103 330.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.103 92.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.106 155.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.110 264.0
ZnO (mp-2133) <1 1 0> <1 1 1> 0.117 180.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.124 211.2
GaN (mp-804) <1 0 1> <1 0 1> 0.129 211.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.129 158.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.142 269.2
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.145 187.9
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.145 336.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.151 213.7
BN (mp-984) <1 1 1> <0 0 1> 0.158 171.6
NaCl (mp-22862) <1 1 0> <1 1 1> 0.158 325.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.159 233.2
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.166 269.2
C (mp-48) <1 1 1> <1 0 0> 0.168 233.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.171 291.5
Ag (mp-124) <1 1 0> <0 0 1> 0.176 198.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.183 310.9
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.189 187.9
AlN (mp-661) <1 1 0> <1 1 1> 0.190 108.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.198 136.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
315 224 110 -0 -0 0
224 315 110 -0 -0 0
110 110 322 0 0 0
-0 -0 0 49 0 -0
-0 -0 0 0 49 0
0 0 0 -0 0 45
Compliance Tensor Sij (10-12Pa-1)
6.6 -4.5 -0.7 0 0 0
-4.5 6.6 -0.7 0 0 0
-0.7 -0.7 3.6 0 0 0
0 0 0 20.3 0 0
0 0 0 0 20.3 0
0 0 0 0 0 22.1
Shear Modulus GV
63 GPa
Bulk Modulus KV
204 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv
Final Energy/Atom
-6.1615 eV
Corrected Energy
-36.9690 eV
-36.9690 eV = -36.9690 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 654666
  • 24642
  • 105342

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)