material

SiNi

ID:

mp-351

DOI:

10.17188/1206937


Tags: Nickel silicide (1/1) Nickel silicide (1/1) - orthorhombic

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
0.000 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
5.93 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
Pnma [62]
Hall
-P 2ac 2n
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]
GaN (mp-804) <0 0 1> <1 0 0> 0.001 143.3
Cu (mp-30) <1 1 1> <0 0 1> 0.016 226.7
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.016 75.6
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.017 68.7
Cu (mp-30) <1 0 0> <0 0 1> 0.017 52.3
Ni (mp-23) <1 0 0> <0 0 1> 0.017 209.2
TiO2 (mp-390) <0 0 1> <0 0 1> 0.027 87.2
InP (mp-20351) <1 0 0> <0 1 0> 0.032 283.6
Ag (mp-124) <1 1 0> <0 1 0> 0.038 170.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.039 87.2
WS2 (mp-224) <1 0 0> <0 1 1> 0.044 180.0
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.052 296.4
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.055 180.0
GaTe (mp-542812) <0 0 1> <1 0 1> 0.057 301.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.062 226.7
C (mp-48) <1 1 1> <0 1 0> 0.069 170.2
CsI (mp-614603) <1 1 0> <0 1 0> 0.071 264.7
Ag (mp-124) <1 1 1> <0 0 1> 0.072 209.2
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.073 189.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.080 122.1
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.081 154.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.087 206.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.095 170.2
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.102 132.4
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.107 189.1
Au (mp-81) <1 1 0> <0 1 0> 0.108 170.2
Au (mp-81) <1 1 1> <0 0 1> 0.109 209.2
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.134 189.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.139 86.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.148 143.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.149 143.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.150 104.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.153 86.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.159 86.0
Mg (mp-153) <1 1 1> <0 1 0> 0.160 151.3
SiC (mp-7631) <1 0 1> <1 1 1> 0.168 192.5
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.169 132.4
GaSe (mp-1943) <1 1 1> <1 0 1> 0.170 234.8
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.175 264.7
GaN (mp-804) <1 1 1> <0 1 1> 0.176 154.3
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.178 56.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.180 274.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.181 279.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.182 274.6
GaSe (mp-1943) <0 0 1> <1 0 1> 0.185 100.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.185 274.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.190 139.5
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.196 87.2
Si (mp-149) <1 0 0> <0 1 0> 0.200 151.3
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.200 240.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 84 158 0 0 0
84 230 142 0 0 0
158 142 220 0 0 0
0 0 0 106 0 0
0 0 0 0 126 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
6.5 0.9 -5.2 0 0 0
0.9 7.4 -5.4 0 0 0
-5.2 -5.4 11.8 0 0 0
0 0 0 9.4 0 0
0 0 0 0 8 0
0 0 0 0 0 7.8
Shear Modulus GV
94 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
1.85
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Si Ni_pv
Final Energy/Atom
-6.1032 eV
Corrected Energy
-48.8254 eV
-48.8254 eV = -48.8254 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30626
  • 164180
  • 646569
  • 646577
  • 164179
  • 42676
  • 95448
  • 95449
  • 164764

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)