material

Cu3Pd

ID:

mp-580357

DOI:

10.17188/1276771


Tags: Copper palladium (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
Non-magnetic
Formation Energy / Atom
-0.109 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
9.62 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%)

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]
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 124.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 110.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.003 345.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 345.0
GaN (mp-804) <1 1 0> <1 1 0> 0.007 58.5
Ni (mp-23) <1 0 0> <1 0 0> 0.007 110.4
Ni (mp-23) <1 1 0> <1 1 0> 0.007 156.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.007 175.6
Ag (mp-124) <1 0 0> <1 0 0> 0.008 69.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 124.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.013 27.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.014 39.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.017 124.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.018 175.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.019 175.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.022 351.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.026 167.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 345.0
Au (mp-81) <1 0 0> <1 0 0> 0.047 69.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.048 27.6
Mg (mp-153) <1 0 1> <1 0 0> 0.049 207.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.049 207.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.050 345.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.053 234.6
BN (mp-984) <0 0 1> <1 1 1> 0.054 71.7
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.056 156.1
PbS (mp-21276) <1 1 1> <1 1 0> 0.060 312.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.062 331.8
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.062 248.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.064 175.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.064 220.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.078 47.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.083 345.0
Mg (mp-153) <1 1 0> <1 1 0> 0.085 58.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.085 214.7
Mg (mp-153) <1 0 0> <1 0 0> 0.088 82.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.091 23.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.096 58.5
C (mp-48) <1 1 0> <1 0 0> 0.098 234.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.098 71.7
AlN (mp-661) <0 0 1> <1 0 0> 0.107 151.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.114 351.3
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.118 331.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.119 55.2
BN (mp-984) <1 0 0> <1 0 0> 0.121 234.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.128 124.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.134 214.7
GaN (mp-804) <1 0 1> <1 0 0> 0.134 207.0
C (mp-48) <1 0 1> <1 0 0> 0.136 262.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.145 124.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 130 130 0 0 0
130 179 130 0 0 0
130 130 180 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
14.2 -6 -6 0 0 0
-6 14.2 -6 0 0 0
-6 -6 14.2 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
53 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
1.47
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pd
Final Energy/Atom
-4.4761 eV
Corrected Energy
-17.9044 eV
-17.9044 eV = -17.9044 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103083
  • 103084

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)