material

SnPt3

ID:

mp-20971

DOI:

10.17188/1196206


Tags: Platinum 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
-0.386 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
17.38 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

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]
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 257.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 33.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.8
CdSe (mp-2691) <1 1 1> <1 1 1> 0.000 200.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 114.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 114.6
BN (mp-984) <0 0 1> <1 1 1> 0.005 114.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 187.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.007 200.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 33.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.010 46.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.014 187.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.016 257.2
Mg (mp-153) <0 0 1> <1 1 1> 0.018 114.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.019 28.6
Ge (mp-32) <1 0 0> <1 0 0> 0.020 33.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.020 28.6
Ge (mp-32) <1 1 0> <1 1 0> 0.020 46.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.021 148.8
Si (mp-149) <1 0 0> <1 0 0> 0.026 148.8
PbSe (mp-2201) <1 1 1> <1 1 1> 0.028 200.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.042 93.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.047 257.2
CdS (mp-672) <0 0 1> <1 1 1> 0.048 200.5
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.056 314.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.060 70.2
CdS (mp-672) <1 0 1> <1 1 0> 0.066 163.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.069 304.0
Ni (mp-23) <1 1 0> <1 1 0> 0.069 70.2
Ni (mp-23) <1 1 1> <1 1 1> 0.070 85.9
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.073 210.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.079 16.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.082 23.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.082 28.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.087 200.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.098 66.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.101 93.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.102 114.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.110 200.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.115 215.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.116 264.6
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.119 314.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.128 82.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.133 330.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.135 314.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.137 99.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.143 46.8
Cu (mp-30) <1 0 0> <1 0 0> 0.146 66.1
LaF3 (mp-905) <1 0 1> <1 0 0> 0.163 281.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.167 93.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
258 172 172 0 0 0
172 258 172 0 0 0
172 172 258 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
8.3 -3.3 -3.3 0 0 0
-3.3 8.3 -3.3 0 0 0
-3.3 -3.3 8.3 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
60 GPa
Bulk Modulus KV
201 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pt
Final Energy/Atom
-5.9298 eV
Corrected Energy
-23.7191 eV
-23.7191 eV = -23.7191 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105795
  • 105796
  • 658325
  • 108711

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)