material

Cu2PdAu

ID:

mp-862256

DOI:

10.17188/1309382


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
-0.114 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
12.57 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
Fm3m [225]
Hall
-F 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaTe (mp-542812) <1 0 1> <1 0 0> -0.170 298.1
TiO2 (mp-2657) <1 0 0> <1 0 0> -0.094 111.8
SiC (mp-11714) <1 0 1> <1 0 0> -0.081 260.8
MgO (mp-1265) <1 1 1> <1 0 0> -0.063 186.3
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.052 260.8
AlN (mp-661) <1 0 0> <1 0 0> -0.050 186.3
ZnO (mp-2133) <1 1 0> <1 0 0> -0.047 335.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> -0.033 186.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.033 223.6
GaN (mp-804) <1 0 0> <1 0 0> -0.019 186.3
TeO2 (mp-2125) <1 1 0> <1 0 0> -0.002 298.1
C (mp-48) <0 0 1> <1 1 1> 0.000 258.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 298.1
ZnO (mp-2133) <0 0 1> <1 1 0> 0.003 263.5
Ge (mp-32) <1 0 0> <1 0 0> 0.004 298.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 149.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.005 258.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.005 258.2
Si (mp-149) <1 0 0> <1 0 0> 0.006 149.1
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.007 210.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.009 193.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.010 210.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.012 258.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.012 298.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 258.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.018 158.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.019 186.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.020 223.6
Cu (mp-30) <1 1 0> <1 1 0> 0.022 316.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.023 186.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 149.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.033 210.8
AlN (mp-661) <0 0 1> <1 0 0> 0.035 298.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.035 258.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.035 258.2
Au (mp-81) <1 0 0> <1 0 0> 0.036 298.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.044 158.1
C (mp-48) <1 1 0> <1 1 0> 0.046 263.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.058 260.8
LaF3 (mp-905) <0 0 1> <1 0 0> 0.059 223.6
Ni (mp-23) <1 1 0> <1 1 0> 0.061 52.7
BN (mp-984) <0 0 1> <1 0 0> 0.062 260.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.062 111.8
Ni (mp-23) <1 1 1> <1 1 1> 0.064 64.5
Mg (mp-153) <1 1 0> <1 1 0> 0.069 316.2
Mg (mp-153) <1 0 0> <1 0 0> 0.070 186.3
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.072 258.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.090 322.7
Ag (mp-124) <1 0 0> <1 0 0> 0.098 298.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.119 316.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 154 154 0 0 0
154 115 154 0 0 0
154 154 115 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
-16.1 9.2 9.2 0 0 0
9.2 -16.1 9.2 0 0 0
9.2 9.2 -16.1 0 0 0
0 0 0 11.7 0 0
0 0 0 0 11.7 0
0 0 0 0 0 11.7
Shear Modulus GV
43 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
-75 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
-16 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
-7.87
Poisson's Ratio
0.56

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pd Au
Final Energy/Atom
-4.2748 eV
Corrected Energy
-17.0993 eV
-17.0993 eV = -17.0993 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)