material

AlPd

ID:

mp-669546

DOI:

10.17188/1281703


Tags: Aluminium palladium (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
Non-magnetic
Formation Energy / Atom
-0.914 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
7.54 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.036 251.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.046 167.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.068 167.7
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.073 145.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.091 251.5
C (mp-48) <1 0 0> <1 0 0> 0.093 251.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.096 251.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.104 251.5
Mg (mp-153) <1 0 0> <1 0 0> 0.164 83.8
Mg (mp-153) <1 1 0> <1 1 0> 0.164 145.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.194 251.5
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.225 145.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.242 83.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.257 167.7
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.264 251.5
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.277 145.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.289 251.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.299 145.2
SiC (mp-8062) <1 1 1> <1 0 0> 0.351 167.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.354 251.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.365 251.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.399 83.8
GaN (mp-804) <1 0 0> <1 0 0> 0.415 83.8
GaN (mp-804) <1 1 0> <1 1 0> 0.418 145.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.504 251.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.508 83.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.567 251.5
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.569 145.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.608 251.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.647 83.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.762 167.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.779 251.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.868 167.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.874 251.5
Cu (mp-30) <1 1 0> <1 0 0> 0.883 167.7
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.928 83.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.968 83.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.971 167.7
Si (mp-149) <1 1 0> <1 0 0> 0.976 83.8
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.991 251.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 1.105 251.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 1.239 251.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 1.330 83.8
TiO2 (mp-390) <1 1 0> <1 0 0> 1.394 251.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 1.511 145.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 1.767 251.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 102 96 11 5 0
102 253 96 -11 -5 0
96 96 258 -0 0 0
11 -11 -0 51 0 -5
5 -5 0 0 51 11
0 0 0 -5 11 75
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.7 -1.3 -1.5 -0.7 0
-1.7 5.2 -1.3 1.5 0.7 0
-1.3 -1.3 4.9 0 0 0
-1.5 1.5 0 20.5 0 1.3
-0.7 0.7 0 0 20.5 -3.1
0 0 0 1.3 -3.1 13.9
Shear Modulus GV
67 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-5.3746 eV
Corrected Energy
-139.7392 eV
-139.7392 eV = -139.7392 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58112

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)