material

Sn2Pt

ID:

mp-19962

DOI:

10.17188/1195146


Tags: Platinum tin (1/2)

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
-0.456 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
10.20 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
Fm3m [225]
Hall
-F 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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 343.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 343.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.002 223.3
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 297.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.002 297.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 297.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.005 74.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.007 74.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.009 74.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.009 60.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.009 43.0
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.013 303.8
SiC (mp-8062) <1 1 1> <1 1 1> 0.014 297.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.015 243.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.015 171.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.017 243.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.018 303.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.020 297.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.021 223.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.021 182.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.028 300.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.033 343.7
Ag (mp-124) <1 0 0> <1 0 0> 0.039 85.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.040 43.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.052 182.3
BN (mp-984) <1 0 1> <1 1 1> 0.057 223.3
C (mp-66) <1 1 0> <1 0 0> 0.060 343.7
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.062 303.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.072 214.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.080 214.8
Cu (mp-30) <1 1 1> <1 1 1> 0.085 297.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.085 343.7
Cu (mp-30) <1 0 0> <1 0 0> 0.086 171.9
AlN (mp-661) <1 1 0> <1 1 0> 0.090 243.1
AlN (mp-661) <0 0 1> <1 1 0> 0.092 303.8
C (mp-66) <1 0 0> <1 0 0> 0.093 214.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.093 182.3
Al (mp-134) <1 1 0> <1 1 0> 0.115 182.3
Au (mp-81) <1 0 0> <1 0 0> 0.116 85.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.120 223.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.120 214.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.121 343.7
Al (mp-134) <1 0 0> <1 0 0> 0.124 214.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.135 343.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.136 243.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.161 182.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.174 343.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.178 300.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.179 60.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.191 223.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 75 75 0 0 0
75 129 75 0 0 0
75 75 129 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
13.5 -5 -5 0 0 0
-5 13.5 -5 0 0 0
-5 -5 13.5 0 0 0
0 0 0 45.9 0 0
0 0 0 0 45.9 0
0 0 0 0 0 45.9
Shear Modulus GV
24 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
93 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
93 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pt
Final Energy/Atom
-5.1471 eV
Corrected Energy
-15.4412 eV
-15.4412 eV = -15.4412 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 658328
  • 105792
  • 649679
  • 649678
  • 105791

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)