material

Sn3Pd

ID:

mp-1371

DOI:

10.17188/1189728


Tags: Palladium tin (8/24) Palladium tin (1/3)

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
Unknown
Formation Energy / Atom
-0.291 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.004 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
8.10 g/cm3

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

Decomposes To
Sn2Pd + Sn4Pd
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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiF (mp-1138) <1 0 0> <0 1 0> 0.005 216.9
CdSe (mp-2691) <1 0 0> <0 1 0> 0.005 347.0
C (mp-66) <1 0 0> <0 1 0> 0.006 216.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.007 43.4
Ag (mp-124) <1 0 0> <0 1 0> 0.008 86.7
Au (mp-81) <1 0 0> <0 1 0> 0.010 86.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.011 347.0
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.014 216.9
SiC (mp-8062) <1 0 0> <0 1 0> 0.020 173.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.022 245.6
PbSe (mp-2201) <1 0 0> <0 1 0> 0.024 347.0
TePb (mp-19717) <1 0 0> <0 1 0> 0.026 43.4
TePb (mp-19717) <1 1 0> <0 1 1> 0.027 122.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.039 347.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.042 347.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.053 347.0
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.055 216.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.056 162.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.057 303.6
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.078 122.8
CdTe (mp-406) <1 1 0> <0 1 1> 0.091 122.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.105 229.8
InSb (mp-20012) <1 1 0> <0 1 1> 0.109 122.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.110 43.4
InSb (mp-20012) <1 0 0> <0 1 0> 0.132 43.4
BN (mp-984) <0 0 1> <0 1 1> 0.132 245.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.140 114.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.141 114.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.147 114.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.149 303.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.149 173.5
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.161 43.4
LaF3 (mp-905) <1 0 0> <0 1 0> 0.162 216.9
Cu (mp-30) <1 1 0> <0 1 0> 0.164 347.0
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.175 303.6
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.185 216.9
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.211 303.6
Cu (mp-30) <1 0 0> <0 1 0> 0.250 173.5
GaSe (mp-1943) <1 1 0> <0 0 1> 0.252 114.9
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.260 245.6
Ni (mp-23) <1 0 0> <0 1 0> 0.285 216.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.299 216.9
Al (mp-134) <1 0 0> <0 1 0> 0.304 216.9
Si (mp-149) <1 1 1> <0 1 0> 0.309 260.2
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.311 260.2
InP (mp-20351) <1 0 0> <0 1 0> 0.316 173.5
GaN (mp-804) <0 0 1> <0 1 0> 0.334 216.9
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.342 303.6
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.353 216.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.354 303.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 43 48 0 0 0
43 92 37 0 0 0
48 37 116 0 0 0
0 0 0 15 0 0
0 0 0 0 34 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
11.1 -3.8 -3.4 0 0 0
-3.8 13.8 -2.9 0 0 0
-3.4 -2.9 10.9 0 0 0
0 0 0 66.6 0 0
0 0 0 0 29.8 0
0 0 0 0 0 51.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.64
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
33
U Values
--
Pseudopotentials
VASP PAW: Pd Sn_d
Final Energy/Atom
-4.5917 eV
Corrected Energy
-73.4678 eV
-73.4678 eV = -73.4678 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105685
  • 413279

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)