material

AlPd

ID:

mp-829

DOI:

10.17188/1308018


Tags: Aluminium palladium (1/1) Aluminium palladium (1/1) - HT

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
-0.882 eV

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

Energy Above Hull / Atom
0.032 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
7.60 g/cm3

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

Decomposes To
AlPd
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
Pm3m [221]
Hall
-P 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]
BN (mp-984) <0 0 1> <1 1 1> 0.000 16.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.000 160.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.000 196.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 65.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 114.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 114.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.003 94.7
Au (mp-81) <1 1 0> <1 1 0> 0.003 147.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 65.6
Ag (mp-124) <1 1 0> <1 1 0> 0.008 147.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.008 123.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.014 66.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.014 66.3
BN (mp-984) <1 0 1> <1 1 1> 0.014 180.5
SiC (mp-11714) <1 0 0> <1 1 0> 0.015 93.8
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.023 94.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.030 114.8
Mg (mp-153) <0 0 1> <1 1 1> 0.032 114.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.035 123.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.037 241.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.038 123.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.040 114.8
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.043 151.5
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.046 262.5
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.051 196.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.055 37.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.056 120.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.057 236.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.058 262.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.060 53.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.061 65.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.065 262.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.066 227.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.071 37.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.076 53.6
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.078 65.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.079 151.5
TiO2 (mp-390) <1 0 0> <1 1 1> 0.086 147.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.087 47.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.095 227.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.095 65.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.096 254.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.099 123.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.100 123.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.101 85.2
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.102 217.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.109 120.6
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.110 311.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.111 213.3
C (mp-66) <1 1 0> <1 1 0> 0.113 53.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 138 138 0 0 0
138 194 138 0 0 0
138 138 194 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
12.7 -5.3 -5.3 0 0 0
-5.3 12.7 -5.3 0 0 0
-5.3 -5.3 12.7 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
59 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-5.3426 eV
Corrected Energy
-10.6852 eV
-10.6852 eV = -10.6852 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58113
  • 609047
  • 609041

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)