material

ScPd
ID:

mp-2781
DOI:

10.17188/1201985

Tags: High pressure experimental phase Palladium scandium (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
-0.901 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
6.87 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
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 22.0
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 57.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.002 44.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 62.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 76.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.004 57.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.004 154.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.006 209.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.006 44.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 62.3
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 76.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.008 76.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 55.1
Ge (mp-32) <1 1 0> <1 1 0> 0.017 46.7
Ge (mp-32) <1 1 1> <1 1 1> 0.017 57.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 280.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.020 133.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.020 231.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.024 275.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.025 76.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.027 358.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.030 143.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.031 248.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.033 55.1
Ni (mp-23) <1 0 0> <1 0 0> 0.036 99.2
Ni (mp-23) <1 1 0> <1 1 0> 0.037 140.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.041 77.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.041 77.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.048 140.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.050 140.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.054 264.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.054 124.6
InP (mp-20351) <1 0 0> <1 0 0> 0.058 143.2
GaN (mp-804) <0 0 1> <1 1 1> 0.058 171.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.059 46.7
InP (mp-20351) <1 1 1> <1 1 1> 0.060 248.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.061 88.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.062 249.3
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.066 264.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.072 93.5
ZnO (mp-2133) <1 0 0> <1 0 0> 0.080 88.1
CdS (mp-672) <1 1 0> <1 1 0> 0.085 296.0
BN (mp-984) <0 0 1> <1 1 0> 0.090 109.1
GaAs (mp-2534) <1 0 0> <1 1 0> 0.091 233.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.098 99.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.113 171.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.117 46.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.117 44.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
156 93 93 0 0 0
93 156 93 0 0 0
93 93 156 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
11.5 -4.3 -4.3 0 0 0
-4.3 11.5 -4.3 0 0 0
-4.3 -4.3 11.5 0 0 0
0 0 0 22.9 0 0
0 0 0 0 22.9 0
0 0 0 0 0 22.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sm2AgRh (mp-972530) 0.0000 0.014 3
Na2TiAu (mp-631554) 0.0000 0.824 3
KFeTc2 (mp-631396) 0.0000 1.492 3
Sc2OsPt (mp-862364) 0.0000 0.000 3
PmSbAu2 (mp-862953) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
K3W (mp-973446) 0.0000 1.498 2
LaHg (mp-734) 0.0000 0.000 2
BaZn (mp-902) 0.0000 0.000 2
InRh (mp-899) 0.0000 0.000 2
BeCo (mp-2773) 0.0000 0.000 2
Xe (mp-979285) 0.0000 0.002 1
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Pd
Final Energy/Atom
-6.6604 eV
Corrected Energy
-13.3207 eV
-13.3207 eV = -13.3207 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105672
  • 648811
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium scandium (1/1)

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)