material

Al2Pd

ID:

mp-16522

DOI:

10.17188/1191975


Tags: Aluminium palladium (2/1)

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
-0.619 eV

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

Energy Above Hull / Atom
0.037 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
5.07 g/cm3

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

Decomposes To
Al3Pd2 + Al21Pd8
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%)

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]
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.000 149.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.000 183.6
CdS (mp-672) <0 0 1> <1 1 1> 0.002 61.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.004 176.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 282.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.007 318.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.010 176.7
Mg (mp-153) <0 0 1> <1 1 1> 0.011 61.2
InP (mp-20351) <1 0 0> <1 0 0> 0.011 35.3
InP (mp-20351) <1 1 0> <1 1 0> 0.011 50.0
InP (mp-20351) <1 1 1> <1 1 1> 0.012 61.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.016 299.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.017 176.7
C (mp-66) <1 1 0> <1 1 0> 0.021 199.9
AlN (mp-661) <1 0 1> <1 1 0> 0.022 249.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.022 61.2
Ni (mp-23) <1 0 0> <1 0 0> 0.024 318.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.025 247.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.027 318.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.032 318.0
AlN (mp-661) <1 1 1> <1 1 0> 0.035 199.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.044 183.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.045 183.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.047 61.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.048 61.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.052 349.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.055 318.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.056 183.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.059 183.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.060 176.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.063 199.9
AlN (mp-661) <1 1 0> <1 1 0> 0.063 299.8
GaN (mp-804) <1 0 1> <1 0 0> 0.068 212.0
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.070 306.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.080 282.7
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.090 306.0
GaN (mp-804) <0 0 1> <1 1 1> 0.098 244.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.113 282.7
Cu (mp-30) <1 1 0> <1 1 0> 0.115 149.9
Ni (mp-23) <1 1 0> <1 1 0> 0.119 299.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.136 176.7
Au (mp-81) <1 0 0> <1 0 0> 0.152 35.3
Au (mp-81) <1 1 0> <1 1 0> 0.156 50.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.162 247.4
ZnO (mp-2133) <1 1 1> <1 0 0> 0.166 282.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.179 212.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.205 349.8
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.217 247.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.229 70.7
GaTe (mp-542812) <0 0 1> <1 1 0> 0.232 149.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 96 96 0 0 0
96 145 96 0 0 0
96 96 145 0 0 0
0 0 0 36 0 0
0 0 0 0 36 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
14.8 -5.9 -5.9 0 0 0
-5.9 14.8 -5.9 0 0 0
-5.9 -5.9 14.8 0 0 0
0 0 0 28.1 0 0
0 0 0 0 28.1 0
0 0 0 0 0 28.1
Shear Modulus GV
31 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-4.8416 eV
Corrected Energy
-14.5249 eV
-14.5249 eV = -14.5249 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58116

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)