material

Sn2Pd

ID:

mp-1573

DOI:

10.17188/1191347


Tags: Palladium tin (1/2) Palladium tin (16/32)

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
-0.390 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
8.45 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.010 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
I41/acd [142]
Hall
I 4bw 2aw 1bw
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
PbSe (mp-2201) <1 0 0> <0 0 1> 0.001 348.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.002 348.6
Au (mp-81) <1 0 0> <0 0 1> 0.002 87.2
C (mp-66) <1 0 0> <0 0 1> 0.007 217.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.009 348.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.013 217.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.019 217.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.026 163.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.030 305.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.033 43.6
Ag (mp-124) <1 0 0> <0 0 1> 0.034 87.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.038 217.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.048 43.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.053 305.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.053 305.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.064 43.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.064 305.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.065 174.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.077 348.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.078 43.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.086 43.6
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.091 305.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.108 163.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.108 348.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.117 217.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.127 174.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.128 348.6
Cu (mp-30) <1 1 0> <0 0 1> 0.128 348.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.131 305.1
Ni (mp-23) <1 0 0> <0 0 1> 0.189 217.9
InP (mp-20351) <1 0 0> <0 0 1> 0.216 174.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.234 305.1
C (mp-66) <1 1 0> <0 0 1> 0.235 348.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.249 217.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.250 348.6
CdTe (mp-406) <1 1 0> <0 0 1> 0.270 305.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.283 217.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.304 305.1
Mg (mp-153) <1 0 0> <0 0 1> 0.371 348.6
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.382 305.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.408 348.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.411 348.6
Cu (mp-30) <1 0 0> <0 0 1> 0.419 174.3
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.450 261.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.457 261.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.467 348.6
Si (mp-149) <1 1 1> <0 0 1> 0.481 261.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.487 261.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.487 217.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.493 261.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
140 56 50 0 0 -0
56 140 50 0 0 -0
50 50 133 0 0 -0
0 0 0 21 -0 0
0 0 0 -0 21 0
-0 -0 -0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
9.1 -2.8 -2.4 0 0 0
-2.8 9.1 -2.4 0 0 0
-2.4 -2.4 9.4 0 0 0
0 0 0 48.4 0 0
0 0 0 0 48.4 0
0 0 0 0 0 32.4
Shear Modulus GV
31 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pd Sn_d
Final Energy/Atom
-4.7869 eV
Corrected Energy
-114.8861 eV
-114.8861 eV = -114.8861 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413281
  • 30235

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)