material

ZnPd

ID:

mp-1652

DOI:

10.17188/1191972


Tags: Palladium zinc (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
-0.570 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
9.83 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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 0 1> 0.000 76.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.000 76.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.006 246.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 110.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.012 149.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.021 268.9
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.026 179.3
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.029 98.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.033 309.9
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.034 139.4
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.038 246.3
GaTe (mp-542812) <1 0 1> <1 1 0> 0.041 98.6
C (mp-66) <1 1 0> <1 0 0> 0.043 89.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.047 169.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.058 110.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.062 209.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.067 209.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.067 76.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.068 209.2
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.071 131.6
Si (mp-149) <1 1 1> <1 0 0> 0.081 209.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.083 70.4
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.084 149.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.085 131.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.086 209.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.089 246.3
Au (mp-81) <1 1 0> <1 1 0> 0.093 98.6
Bi2Te3 (mp-34202) <1 0 0> <1 0 0> 0.095 139.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.096 308.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.098 76.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.098 126.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.101 209.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.108 225.4
Ag (mp-124) <1 1 0> <1 1 0> 0.109 98.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.112 70.4
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.114 131.6
C (mp-66) <1 1 1> <1 0 0> 0.122 89.6
InSb (mp-20012) <1 1 1> <1 0 0> 0.126 308.8
InP (mp-20351) <1 1 1> <1 0 0> 0.127 249.0
Mg (mp-153) <1 0 0> <1 1 0> 0.128 84.5
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.131 271.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.132 152.9
MgO (mp-1265) <1 1 0> <1 1 0> 0.136 126.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.138 169.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.138 110.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.139 68.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.140 89.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.141 68.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.141 225.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.143 82.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
222 85 120 0 0 0
85 222 120 0 0 0
120 120 164 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.4 0.1 -5.5 0 0 0
0.1 7.4 -5.5 0 0 0
-5.5 -5.5 14.2 0 0 0
0 0 0 12.9 0 0
0 0 0 0 12.9 0
0 0 0 0 0 20.4
Shear Modulus GV
60 GPa
Bulk Modulus KV
139 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
139 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
139 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Zn Pd
Final Energy/Atom
-3.7924 eV
Corrected Energy
-15.1694 eV
-15.1694 eV = -15.1694 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105752
  • 649135

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)