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 ↑ ↓

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%)

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)
117 155 155 0 0 0
155 117 155 0 0 0
155 155 117 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)
-17 9.7 9.7 0 0 0
9.7 -17 9.7 0 0 0
9.7 9.7 -17 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
44 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
-70 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
-13 GPa
Bulk Modulus KVRH
142 GPa
Elastic Anisotropy
-8.11
Poisson's Ratio
0.55

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoPaOs2 (mp-977364) 0.0000 0.000 3
Pr2CuRu (mp-861588) 0.0000 0.000 3
Lu2NiRu (mp-865335) 0.0000 0.000 3
Li2PrPb (mp-866197) 0.0000 0.000 3
CaGdHg2 (mp-867315) 0.0000 0.002 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
FeAu3 (mp-973557) 0.0000 0.158 2
Nb3Ru (mp-977434) 0.0000 0.000 2
NdAu3 (mp-975073) 0.0000 0.014 2
LiCu3 (mp-974058) 0.0000 0.021 2
Li3Cd (mp-867343) 0.0000 0.002 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 1
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: Cu_pv Pd Au
Final Energy/Atom
-4.2780 eV
Corrected Energy
-17.1119 eV
-17.1119 eV = -17.1119 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)