material

Cu4Pd

ID:

mp-30594

DOI:

10.17188/1204981


Tags: Copper palladium (4/1)

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
-0.073 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.015 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
9.49 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cu3Pd + Cu
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
P42/m [84]
Hall
-P 4c
Point Group
4/m
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]
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.000 279.1
GaN (mp-804) <0 0 1> <1 1 0> 0.000 241.7
LaF3 (mp-905) <1 0 0> <1 0 0> 0.004 213.7
Au (mp-81) <1 0 0> <0 0 1> 0.005 34.9
LaF3 (mp-905) <0 0 1> <1 1 0> 0.007 181.3
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.013 279.1
Ag (mp-124) <1 1 0> <1 0 0> 0.017 170.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.017 55.2
GaN (mp-804) <1 0 1> <1 0 0> 0.018 170.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.018 314.1
GaTe (mp-542812) <0 0 1> <1 1 0> 0.027 302.2
Al (mp-134) <1 0 0> <1 1 1> 0.028 279.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.031 60.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.033 174.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.034 174.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 174.5
Ag (mp-124) <1 0 0> <0 0 1> 0.039 34.9
Mg (mp-153) <1 0 0> <1 0 0> 0.039 299.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.041 241.7
Mg (mp-153) <1 0 1> <1 0 0> 0.041 170.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.043 314.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.043 302.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.045 174.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.045 299.1
Au (mp-81) <1 1 0> <1 0 0> 0.049 170.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.050 314.1
C (mp-66) <1 0 0> <1 0 0> 0.053 128.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.055 181.3
C (mp-66) <1 1 0> <1 1 0> 0.056 181.3
AlN (mp-661) <1 0 0> <1 0 1> 0.058 110.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.063 174.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.070 174.5
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.073 279.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.082 174.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.093 314.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.095 314.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.098 139.6
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.108 275.9
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.112 302.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.120 209.4
Au (mp-81) <1 1 1> <0 0 1> 0.121 244.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.121 302.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.122 302.2
GaN (mp-804) <1 0 0> <1 0 0> 0.127 299.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.128 302.2
CdS (mp-672) <0 0 1> <1 1 0> 0.130 60.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.134 314.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.139 302.2
C (mp-48) <1 0 1> <1 0 0> 0.142 256.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.149 302.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 110 129 -0 -0 22
110 197 129 -0 -0 -22
129 129 182 0 0 0
-0 -0 0 76 -0 0
-0 -0 0 -0 76 0
22 -22 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
11.1 -3.1 -5.6 0 0 -5.6
-3.1 11.1 -5.6 0 0 5.6
-5.6 -5.6 13.5 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.2 0
-5.6 5.6 0 0 0 22.6
Shear Modulus GV
55 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
1.40
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Pd
Final Energy/Atom
-4.3861 eV
Corrected Energy
-87.7226 eV
-87.7226 eV = -87.7226 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103087

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)