material

Ni3Sn

ID:

mp-20112

DOI:

10.17188/1182445


Tags: Nickel tin (3/1)

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
-0.191 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
9.47 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
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]
PbS (mp-21276) <1 1 1> <1 1 0> 0.001 311.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.001 180.0
GaN (mp-804) <0 0 1> <0 0 1> 0.004 170.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.014 170.6
GaSb (mp-1156) <1 0 0> <1 0 1> 0.030 232.2
BN (mp-984) <0 0 1> <0 0 1> 0.033 170.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.033 90.0
CdSe (mp-2691) <1 0 0> <1 0 1> 0.033 232.2
PbSe (mp-2201) <1 0 0> <1 0 1> 0.034 232.2
Cu (mp-30) <1 1 1> <0 0 1> 0.037 292.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.038 170.6
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.039 247.5
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.048 157.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.049 67.5
AlN (mp-661) <1 0 0> <1 0 0> 0.052 157.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.067 90.0
Te2W (mp-22693) <1 0 1> <1 0 0> 0.070 202.5
C (mp-48) <1 1 1> <1 0 0> 0.074 67.5
SiC (mp-8062) <1 0 0> <1 0 1> 0.081 232.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.085 180.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.088 225.0
BN (mp-984) <1 0 1> <1 0 1> 0.091 99.5
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.091 165.8
BN (mp-984) <1 0 0> <1 1 1> 0.093 229.8
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.100 275.8
Ge (mp-32) <1 1 1> <0 0 1> 0.101 170.6
Mg (mp-153) <1 0 0> <1 0 0> 0.107 67.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.115 112.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.120 97.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.121 232.2
Ni (mp-23) <1 0 0> <1 1 0> 0.121 194.9
Al (mp-134) <1 0 0> <1 1 1> 0.123 275.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.132 170.6
InAs (mp-20305) <1 0 0> <1 0 1> 0.140 232.2
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.147 364.9
InP (mp-20351) <1 1 1> <1 1 0> 0.162 311.8
InP (mp-20351) <1 0 0> <1 0 0> 0.162 180.0
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.165 137.9
GaN (mp-804) <1 0 1> <1 0 1> 0.169 232.2
SiC (mp-11714) <1 0 1> <1 1 0> 0.173 194.9
CdS (mp-672) <1 0 0> <1 1 0> 0.182 116.9
GaN (mp-804) <1 0 0> <1 0 0> 0.182 67.5
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.186 272.8
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.193 157.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.196 292.4
C (mp-66) <1 1 1> <0 0 1> 0.197 292.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.198 219.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.199 170.6
GaP (mp-2490) <1 0 0> <1 1 0> 0.210 272.8
TiO2 (mp-390) <1 1 1> <0 0 1> 0.211 268.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
261 113 110 0 0 0
113 261 110 0 0 0
110 110 294 0 0 0
-0 -0 0 50 0 0
-0 -0 0 0 50 0
0 0 0 0 0 74
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.7 -1.3 0 0 0
-1.7 5.1 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 19.8 0 0
0 0 0 0 19.8 0
0 0 0 0 0 13.5
Shear Modulus GV
67 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Sn_d
Final Energy/Atom
-5.5262 eV
Corrected Energy
-44.2098 eV
-44.2098 eV = -44.2098 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 411928
  • 105357
  • 150926
  • 646749

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)