material

SnPd

ID:

mp-2369

DOI:

10.17188/1183682


Tags: Palladium tin (1/1)

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
-0.537 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
9.34 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 ↑ ↓

  • 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]
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.002 98.7
Fe2O3 (mp-24972) <1 1 1> <0 1 1> 0.012 251.1
Mg (mp-153) <1 1 0> <0 1 0> 0.027 260.3
TeO2 (mp-2125) <1 1 1> <0 1 0> 0.029 104.1
SiC (mp-7631) <0 0 1> <1 0 0> 0.033 199.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.033 199.4
SiC (mp-8062) <1 1 1> <1 0 0> 0.033 199.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.044 98.7
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.053 214.5
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.055 93.8
LiTaO3 (mp-3666) <1 1 0> <0 1 1> 0.055 251.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.058 98.7
GaN (mp-804) <1 1 0> <0 1 0> 0.059 260.3
BN (mp-984) <1 1 0> <1 0 1> 0.065 234.5
C (mp-48) <0 0 1> <1 0 0> 0.067 79.7
Cu (mp-30) <1 0 0> <0 0 1> 0.072 197.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.072 279.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.079 234.3
BN (mp-984) <1 1 1> <0 0 1> 0.088 271.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.088 234.3
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.089 78.1
C (mp-48) <1 0 1> <0 0 1> 0.092 98.7
Al (mp-134) <1 0 0> <0 0 1> 0.096 49.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.100 320.8
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.100 286.4
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.104 142.9
Ge (mp-32) <1 0 0> <0 0 1> 0.105 98.7
GaN (mp-804) <0 0 1> <1 1 0> 0.106 142.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.107 148.1
Si (mp-149) <1 0 0> <0 0 1> 0.114 148.1
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.117 130.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.121 328.2
Ge (mp-32) <1 1 1> <0 1 1> 0.126 287.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.127 234.3
GaAs (mp-2534) <1 1 1> <0 1 1> 0.134 287.0
WS2 (mp-224) <0 0 1> <1 1 0> 0.137 142.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.138 142.9
TePb (mp-19717) <1 0 0> <0 1 0> 0.142 130.2
GaSe (mp-1943) <1 1 1> <0 1 0> 0.143 234.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.143 182.2
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.152 142.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.153 78.1
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.154 287.0
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.154 312.4
ZnO (mp-2133) <0 0 1> <0 1 1> 0.154 179.4
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.156 156.2
GaSe (mp-1943) <1 1 0> <0 1 0> 0.156 234.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.158 130.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.158 49.4
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.159 78.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 78 105 0 0 0
78 114 86 0 0 0
105 86 132 0 0 0
0 0 0 42 0 0
0 0 0 0 69 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
18.7 -3.1 -12.8 0 0 0
-3.1 17.8 -9.1 0 0 0
-12.8 -9.1 23.7 0 0 0
0 0 0 23.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 16.2
Shear Modulus GV
42 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Pd Sn_d
Final Energy/Atom
-5.1281 eV
Corrected Energy
-41.0245 eV
-41.0245 eV = -41.0245 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648928
  • 648929
  • 105683
  • 109415

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)