material

Al21Pd8

ID:

mp-1498

DOI:

10.17188/1190981


Tags: Aluminum palladium (21/8) Aluminium palladium (21/8)

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
-0.553 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
5.11 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
I41/a [88]
Hall
I 4bw 1bw
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]
SiC (mp-8062) <1 1 1> <1 1 0> 0.019 199.3
SiC (mp-7631) <0 0 1> <1 1 0> 0.020 199.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.021 199.3
Cu (mp-30) <1 0 0> <0 0 1> 0.024 171.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.042 171.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.052 171.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.104 140.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.150 140.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.182 140.9
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.214 199.3
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.426 140.9
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.428 140.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.607 140.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.607 140.9
Mg (mp-153) <0 0 1> <1 0 0> 0.609 140.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.713 199.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.735 199.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
167 74 74 0 -0 0
74 178 79 4 -0 0
74 79 178 -4 -0 0
0 4 -4 47 0 -0
-0 -0 -0 0 53 0
0 0 0 -0 0 53
Compliance Tensor Sij (10-12Pa-1)
8.1 -2.3 -2.3 0 0 0
-2.3 7.7 -2.5 -0.9 0 0
-2.3 -2.5 7.7 0.9 0 0
0 -0.9 0.9 21.2 0 0
0 0 0 0 19 0
0 0 0 0 0 19
Shear Modulus GV
50 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Pd
Final Energy/Atom
-4.6935 eV
Corrected Energy
-272.2255 eV
-272.2255 eV = -272.2255 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609039
  • 58119

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)