material

SiNi3
ID:

mp-828
DOI:

10.17188/1308011

Tags: Nickel silicide (3/1)

Material Details

Final Magnetic Moment
0.004 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
-0.459 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
7.88 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 76413 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

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]
Al (mp-134) <1 1 0> <1 1 0> 0.000 69.2
Al (mp-134) <1 1 1> <1 1 1> 0.000 84.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 110.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.009 61.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 110.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.014 69.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.014 84.8
C (mp-48) <0 0 1> <1 1 1> 0.021 21.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.022 61.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.024 155.7
SiC (mp-7631) <1 0 0> <1 1 0> 0.024 328.8
Ni (mp-23) <1 0 0> <1 0 0> 0.026 12.2
Mg (mp-153) <1 1 1> <1 1 1> 0.026 211.9
Ni (mp-23) <1 1 0> <1 1 0> 0.027 17.3
Ni (mp-23) <1 1 1> <1 1 1> 0.028 21.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.032 110.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.041 159.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.043 138.4
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.044 190.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.045 275.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.053 190.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.053 159.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.055 103.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.061 61.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.072 61.2
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.085 294.2
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.093 138.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.093 190.3
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.094 311.5
CdS (mp-672) <1 1 1> <1 0 0> 0.095 208.0
C (mp-48) <1 0 0> <1 1 0> 0.105 155.7
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.120 190.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.127 190.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.133 73.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.136 311.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.138 51.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.140 61.2
Ag (mp-124) <1 1 1> <1 0 0> 0.142 269.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.148 138.4
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.153 276.9
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.157 155.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.157 225.0
GaN (mp-804) <0 0 1> <1 1 1> 0.159 63.6
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.170 225.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.177 155.7
Au (mp-81) <1 1 1> <1 0 0> 0.185 269.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.187 330.4
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.191 269.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.218 305.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.223 110.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
310 168 168 0 0 0
168 310 168 0 0 0
168 168 310 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 132
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.8 -1.8 0 0 0
-1.8 5.2 -1.8 0 0 0
-1.8 -1.8 5.2 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 7.6
Shear Modulus GV
107 GPa
Bulk Modulus KV
215 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
215 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
215 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.000 3
LiCa6Ge (mp-12609) 0.0000 0.180 3
GaFeNi2 (mp-1065359) 0.0412 0.066 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.118 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
In3Sb (mp-1021668) 0.0000 0.092 2
YbPd3 (mp-2391) 0.0000 0.000 2
TiOs3 (mp-980203) 0.0000 0.222 2
HoGa3 (mp-2688) 0.0000 0.000 2
ScAl3 (mp-2121) 0.0000 0.000 2
Sr (mp-76) 0.0000 0.006 1
N2 (mp-1056857) 0.0000 0.000 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.001 1
Pd (mp-1056438) 0.0000 0.000 1
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
-6.1498 eV
Corrected Energy
-24.5280 eV
Uncorrected energy = -24.5990 eV Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV Corrected energy = -24.5280 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 646584
  • 646579
  • 646572
  • 77960
  • 105343
  • 105344
  • 76413
  • 646573
  • 163353
  • 600224
Submitted by
User remarks:
  • Nickel silicide (3/1)

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)