material

Sn4Pd

ID:

mp-2128

DOI:

10.17188/1196591


Tags: Palladium stannide (1/4) Palladium tin (4/16)

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
-0.239 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
7.73 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
Ccce [68]
Hall
C 2 2 1bc
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]
InAs (mp-20305) <1 0 0> <0 1 0> 0.011 342.8
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.015 342.8
BN (mp-984) <1 1 1> <1 0 0> 0.018 304.4
TePb (mp-19717) <1 0 0> <0 1 0> 0.026 42.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.032 171.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.039 262.0
Cu (mp-30) <1 0 0> <0 1 0> 0.041 171.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.043 228.3
BN (mp-984) <1 1 0> <1 0 0> 0.045 304.4
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.048 107.9
C (mp-66) <1 1 0> <0 1 0> 0.054 342.8
Ag (mp-124) <1 0 0> <0 1 0> 0.058 85.7
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.058 42.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.059 342.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.060 214.2
Al (mp-134) <1 0 0> <0 1 0> 0.062 214.2
LaF3 (mp-905) <1 0 0> <0 1 0> 0.073 214.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.079 228.3
Al (mp-134) <1 1 0> <1 0 0> 0.079 228.3
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.092 214.2
CdSe (mp-2691) <1 0 0> <0 1 0> 0.101 342.8
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.102 299.9
C (mp-66) <1 0 0> <0 1 0> 0.107 214.2
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.113 214.2
Au (mp-81) <1 0 0> <0 1 0> 0.127 85.7
GaSb (mp-1156) <1 0 0> <0 1 0> 0.132 342.8
TePb (mp-19717) <1 1 0> <0 1 0> 0.155 299.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.163 116.1
PbSe (mp-2201) <1 0 0> <0 1 0> 0.177 342.8
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.197 342.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.201 76.1
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.206 232.1
BN (mp-984) <0 0 1> <1 0 0> 0.221 76.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.224 228.3
Al (mp-134) <1 1 1> <1 0 0> 0.230 228.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.238 76.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.239 76.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.244 228.3
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.249 214.2
GaN (mp-804) <1 0 1> <1 0 0> 0.251 76.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.252 228.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.269 214.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.272 228.3
C (mp-48) <1 1 1> <1 0 0> 0.274 304.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.275 174.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.279 174.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.288 228.3
GaN (mp-804) <0 0 1> <0 1 0> 0.290 214.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.297 299.9
AlN (mp-661) <1 0 1> <1 0 1> 0.300 107.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
104 36 37 0 0 0
36 90 36 0 0 0
37 36 95 0 0 0
0 0 0 13 0 0
0 0 0 0 32 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
12 -3.5 -3.4 0 0 0
-3.5 14.1 -4 0 0 0
-3.4 -4 13.4 0 0 0
0 0 0 79.9 0 0
0 0 0 0 31.5 0
0 0 0 0 0 54.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pd
Final Energy/Atom
-4.4811 eV
Corrected Energy
-44.8109 eV
-44.8109 eV = -44.8109 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 413280
  • 151195

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)