material

SnPd3

ID:

mp-718

DOI:

10.17188/1287097


Tags: Atokite Palladium tin (3/1) Palladium tin (3/1) - HT

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
-0.523 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
10.98 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 81.8
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 198.4
Cu (mp-30) <1 0 0> <1 0 0> 0.001 65.5
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.002 198.4
Ni (mp-23) <1 1 0> <1 1 0> 0.006 69.4
Ni (mp-23) <1 1 1> <1 1 1> 0.006 85.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.008 212.8
Al (mp-134) <1 0 0> <1 0 0> 0.009 16.4
Al (mp-134) <1 1 0> <1 1 0> 0.009 23.1
Si (mp-149) <1 1 0> <1 1 0> 0.009 254.6
Al (mp-134) <1 1 1> <1 1 1> 0.009 28.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.009 198.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.012 254.6
CdS (mp-672) <0 0 1> <1 1 1> 0.013 198.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.014 130.9
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.018 231.5
Mg (mp-153) <0 0 1> <1 1 1> 0.036 113.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.040 185.2
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.040 311.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.043 16.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.044 32.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.045 23.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.046 28.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.046 46.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.050 198.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.050 254.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.052 245.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.057 185.2
C (mp-48) <0 0 1> <1 1 1> 0.058 85.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.063 28.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.067 231.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.074 300.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.076 311.0
CdS (mp-672) <1 0 1> <1 1 0> 0.081 162.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.082 46.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.083 32.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.085 98.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.086 32.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.088 46.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.091 46.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.094 254.6
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.095 115.7
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.096 46.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.099 130.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.101 198.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.101 113.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.102 113.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.102 327.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.103 324.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.103 147.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
190 124 124 0 0 0
124 190 124 0 0 0
124 124 190 0 0 0
0 0 0 69 0 0
0 0 0 0 69 0
0 0 0 0 0 69
Compliance Tensor Sij (10-12Pa-1)
10.8 -4.3 -4.3 0 0 0
-4.3 10.8 -4.3 0 0 0
-4.3 -4.3 10.8 0 0 0
0 0 0 14.5 0 0
0 0 0 0 14.5 0
0 0 0 0 0 14.5
Shear Modulus GV
55 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Pd Sn_d
Final Energy/Atom
-5.4048 eV
Corrected Energy
-21.6191 eV
-21.6191 eV = -21.6191 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648912
  • 648916
  • 648921
  • 105688
  • 105689
  • 105690

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)