material

SnPt

ID:

mp-19856

DOI:

10.17188/1195048


Tags: Niggliite Platinum tin (1/1) Platinum tin

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
-0.586 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
12.45 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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 45.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 182.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 182.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.001 197.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.005 160.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.006 240.0
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.006 138.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 15.2
Al (mp-134) <1 1 1> <0 0 1> 0.009 197.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.011 227.5
Mg (mp-153) <1 1 0> <1 0 0> 0.012 115.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.013 227.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.013 197.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.025 248.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.028 248.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.037 160.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.043 160.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.046 197.2
Ni (mp-23) <1 0 0> <1 0 0> 0.054 184.7
LaF3 (mp-905) <1 1 1> <1 0 0> 0.055 207.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.055 106.2
Ag (mp-124) <1 0 0> <1 0 0> 0.055 69.3
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.058 303.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.061 197.2
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> 0.069 254.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.077 197.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.080 184.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.080 184.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.080 318.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.080 182.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.085 230.9
GaN (mp-804) <1 1 1> <1 0 0> 0.092 92.4
CdS (mp-672) <1 0 0> <1 0 0> 0.096 115.5
C (mp-66) <1 1 1> <0 0 1> 0.097 197.2
Au (mp-81) <1 0 0> <1 0 0> 0.099 69.3
CdS (mp-672) <0 0 1> <0 0 1> 0.100 15.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.107 106.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.114 92.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.114 60.7
Al2O3 (mp-1143) <1 1 1> <1 0 1> 0.116 110.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.133 92.4
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.141 110.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.141 92.4
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.141 303.3
Ag (mp-124) <1 1 0> <0 0 1> 0.142 121.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.146 254.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.152 138.5
Mg (mp-153) <0 0 1> <0 0 1> 0.154 60.7
InP (mp-20351) <1 1 1> <0 0 1> 0.157 60.7
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.186 193.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 116 80 0 0 0
116 165 80 0 0 0
80 80 274 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
12.4 -8.1 -1.3 0 0 0
-8.1 12.4 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 18.5 0 0
0 0 0 0 18.5 0
0 0 0 0 0 41
Shear Modulus GV
48 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pt
Final Energy/Atom
-5.6185 eV
Corrected Energy
-22.4739 eV
-22.4739 eV = -22.4739 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649673
  • 42594
  • 658326
  • 42593

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)