material

SnPd2

ID:

mp-1851

DOI:

10.17188/1193143

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Paolovite Palladium tin (2/1) Palladium tin (2/1) - nanocrystalline

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
-0.546 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
10.59 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
Pnma [62]
Hall
-P 2ac 2n
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
SiC (mp-8062) <1 1 0> <0 1 0> 0.001 108.6
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.002 150.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.006 189.8
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.015 325.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 201.2
Al (mp-134) <1 1 1> <0 0 1> 0.016 226.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.016 179.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 201.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.020 238.8
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.020 238.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.021 327.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.022 201.2
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.025 220.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 298.5
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.034 253.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.035 226.4
BN (mp-984) <1 1 0> <0 0 1> 0.036 100.6
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.038 94.9
Al2O3 (mp-1143) <1 1 0> <0 1 0> 0.040 108.6
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.046 264.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 75.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.048 179.1
WS2 (mp-224) <1 1 1> <1 1 0> 0.048 238.8
Mg (mp-153) <0 0 1> <1 1 0> 0.049 238.8
CdS (mp-672) <1 1 0> <1 1 0> 0.049 298.5
CdS (mp-672) <1 1 1> <1 1 1> 0.051 259.1
WSe2 (mp-1821) <1 0 1> <0 1 1> 0.058 308.7
BN (mp-984) <0 0 1> <0 1 1> 0.062 44.1
ZnO (mp-2133) <1 1 0> <0 0 1> 0.064 150.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.065 276.7
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.067 144.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.068 94.9
GaN (mp-804) <1 0 0> <0 1 0> 0.071 253.5
C (mp-66) <1 0 0> <1 1 0> 0.076 179.1
GaP (mp-2490) <1 1 0> <1 1 0> 0.080 298.5
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.081 308.7
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.082 201.2
TiO2 (mp-390) <1 1 0> <1 1 1> 0.084 259.1
SiC (mp-11714) <1 0 0> <0 1 1> 0.084 220.5
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.085 142.4
Si (mp-149) <1 1 0> <1 1 0> 0.089 298.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.092 226.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.094 176.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.094 298.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.096 226.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.096 217.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.099 176.1
C (mp-48) <1 1 1> <1 0 0> 0.100 237.3
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.107 94.9
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.108 176.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 94 109 0 0 0
94 207 117 0 0 0
109 117 198 0 0 0
0 0 0 14 0 0
0 0 0 0 11 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
9.9 -2.1 -4.2 0 0 0
-2.1 7.7 -3.4 0 0 0
-4.2 -3.4 9.4 0 0 0
0 0 0 72.7 0 0
0 0 0 0 92.7 0
0 0 0 0 0 46.6
Shear Modulus GV
26 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
1.81
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSn5Rh3 (mp-638141) 0.7043 0.000 3
Er(Fe2Ge)2 (mp-20480) 0.6987 0.000 3
Co(PdSe)2 (mp-12464) 0.6569 0.000 3
Co(TePd)2 (mp-12465) 0.6232 0.000 3
Fe(PdSe)2 (mp-12466) 0.6362 0.004 3
Co2Si (mp-628766) 0.2135 0.000 2
SnRh2 (mp-636334) 0.2643 0.000 2
AlPd2 (mp-2824) 0.2664 0.000 2
Co2Si (mp-19905) 0.2008 0.000 2
AlPt2 (mp-16526) 0.2984 0.002 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sn_d Pd
Final Energy/Atom
-5.3377 eV
Corrected Energy
-64.0528 eV
-64.0528 eV = -64.0528 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 158363
  • 185001
  • 158364
  • 158365
  • 42595
  • 185002
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium tin (2/1) - nanocrystalline

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)