material

Ni3Sn

ID:

mp-11522

DOI:

10.17188/1188030


Tags: Nisnite Nickel stannide (3/1) Nickel tin (3/1) - HP

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
-0.188 eV

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

Energy Above Hull / Atom
0.003 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
9.48 g/cm3

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

Decomposes To
Ni3Sn
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

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]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.001 168.2
Ag (mp-124) <1 0 0> <1 0 0> 0.002 69.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.002 176.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 346.8
Ni (mp-23) <1 0 0> <1 0 0> 0.003 111.0
Ni (mp-23) <1 1 0> <1 1 0> 0.003 156.9
Au (mp-81) <1 0 0> <1 0 0> 0.009 69.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.011 346.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 176.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.011 124.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.026 249.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.029 346.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 124.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.037 111.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 27.7
GaN (mp-804) <1 1 0> <1 1 0> 0.051 58.8
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.055 221.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.056 333.5
Mg (mp-153) <1 0 0> <1 0 0> 0.058 83.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.061 39.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.061 55.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.063 353.1
Mg (mp-153) <1 0 1> <1 0 0> 0.070 208.1
GaN (mp-804) <1 0 1> <1 0 0> 0.072 208.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.079 124.8
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.082 333.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.082 48.0
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.084 221.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.084 176.5
PbS (mp-21276) <1 1 1> <1 1 0> 0.118 313.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.124 156.9
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.127 176.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.138 156.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.141 27.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.145 208.1
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.148 235.8
BN (mp-984) <0 0 1> <1 1 1> 0.154 72.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.159 208.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.170 124.8
C (mp-48) <0 0 1> <1 1 0> 0.173 78.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.191 137.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.206 333.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.208 215.8
Mg (mp-153) <1 1 0> <1 1 0> 0.210 58.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.217 24.0
ZnO (mp-2133) <1 0 0> <1 1 0> 0.219 137.3
C (mp-48) <1 1 0> <1 0 0> 0.223 235.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.226 58.8
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.228 333.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.230 72.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 128 128 0 0 0
128 233 128 0 0 0
128 128 233 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
7 -2.5 -2.5 0 0 0
-2.5 7 -2.5 0 0 0
-2.5 -2.5 7 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
163 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
163 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Sn_d
Final Energy/Atom
-5.5228 eV
Corrected Energy
-22.0911 eV
-22.0911 eV = -22.0911 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105353
  • 181127

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)