material

Sn3Pt2

ID:

mp-30846

DOI:

10.17188/1205203


Tags: Platinum tin (2/3)

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
Non-magnetic
Formation Energy / Atom
-0.511 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
11.08 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.011 67.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.012 175.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.017 203.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.018 321.6
BN (mp-984) <0 0 1> <0 0 1> 0.018 152.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.019 116.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.020 175.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.027 270.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.028 50.8
BN (mp-984) <1 0 0> <0 0 1> 0.028 135.4
Mg (mp-153) <1 0 1> <0 0 1> 0.030 321.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.033 175.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.038 253.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.040 116.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.043 253.9
Au (mp-81) <1 0 0> <1 0 0> 0.043 175.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.055 67.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.058 270.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.061 253.9
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.062 270.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.065 116.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.066 67.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.067 67.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.075 270.9
C (mp-66) <1 1 0> <0 0 1> 0.076 270.9
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.076 270.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.077 304.7
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.077 321.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.077 135.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.078 67.7
InAs (mp-20305) <1 1 0> <0 0 1> 0.079 270.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.086 321.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.087 304.1
C (mp-66) <1 0 0> <0 0 1> 0.088 270.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.093 67.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.106 321.6
Ag (mp-124) <1 1 1> <0 0 1> 0.119 118.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.120 175.3
C (mp-48) <0 0 1> <0 0 1> 0.120 67.7
Ag (mp-124) <1 0 0> <1 0 0> 0.121 175.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.127 270.9
InP (mp-20351) <1 0 0> <1 0 0> 0.130 175.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.130 67.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.132 67.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.134 16.9
GaN (mp-804) <1 1 0> <0 0 1> 0.156 203.1
BN (mp-984) <1 1 0> <0 0 1> 0.156 33.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.156 270.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.158 116.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.158 253.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 90 68 0 0 0
90 143 68 0 0 0
68 68 179 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
12.2 -6.7 -2.1 0 0 0
-6.7 12.2 -2.1 0 0 0
-2.1 -2.1 7.2 0 0 0
0 0 0 34.5 0 0
0 0 0 0 34.5 0
0 0 0 0 0 37.9
Shear Modulus GV
33 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.36

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
-5.3384 eV
Corrected Energy
-53.3839 eV
-53.3839 eV = -53.3839 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105794

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)