material

ScAlPd2

ID:

mp-16524

DOI:

10.17188/1191977


Tags: Aluminium palladium scandium (1/2/1)

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
-0.952 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
7.24 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
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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 40.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.001 57.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.001 70.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.002 70.8
Al (mp-134) <1 0 0> <1 0 0> 0.003 81.7
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.003 283.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 163.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.004 231.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 326.9
BN (mp-984) <0 0 1> <1 1 1> 0.013 70.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.013 70.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.016 326.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.016 231.1
GaN (mp-804) <0 0 1> <1 0 0> 0.021 286.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.025 81.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.027 283.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.031 326.9
Au (mp-81) <1 1 1> <1 1 1> 0.031 212.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.038 173.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.038 212.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.043 326.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.045 173.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.048 245.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.055 163.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.058 163.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.060 163.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.061 245.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.084 173.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.085 212.3
CdS (mp-672) <0 0 1> <1 1 0> 0.091 231.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.095 163.4
Ag (mp-124) <1 1 1> <1 1 1> 0.099 212.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.112 115.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.148 286.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.149 286.0
GaN (mp-804) <1 0 0> <1 0 0> 0.150 204.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.172 283.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.174 173.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.178 231.1
Ge (mp-32) <1 0 0> <1 0 0> 0.183 163.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.187 173.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.189 173.4
C (mp-66) <1 0 0> <1 0 0> 0.191 163.4
Ni (mp-23) <1 1 0> <1 0 0> 0.192 326.9
C (mp-66) <1 1 1> <1 1 1> 0.199 283.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.210 288.9
Mg (mp-153) <0 0 1> <1 1 0> 0.215 173.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.238 204.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.240 173.4
AlN (mp-661) <0 0 1> <1 0 0> 0.241 204.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
172 110 110 0 0 0
110 172 110 0 0 0
110 110 172 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
11.6 -4.5 -4.5 0 0 0
-4.5 11.6 -4.5 0 0 0
-4.5 -4.5 11.6 0 0 0
0 0 0 20.2 0 0
0 0 0 0 20.2 0
0 0 0 0 0 20.2
Shear Modulus GV
42 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Pd
Final Energy/Atom
-6.0584 eV
Corrected Energy
-24.2334 eV
-24.2334 eV = -24.2334 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58120

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)