material

ScPd3

ID:

mp-2677

DOI:

10.17188/1201237


Tags: Palladium scandium (3/1)

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
-0.857 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
9.33 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 ↑ ↓

  • 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 145.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 205.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.005 182.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.008 145.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.009 205.3
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.010 209.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.013 296.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.014 32.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.015 45.6
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.017 167.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.028 64.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.032 27.9
C (mp-48) <0 0 1> <1 1 1> 0.036 83.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.043 145.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.043 16.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.044 195.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.044 16.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.046 205.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.046 22.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.047 27.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.050 322.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.056 91.3
BN (mp-984) <1 0 1> <1 1 0> 0.058 182.5
Cu (mp-30) <1 1 0> <1 1 0> 0.076 205.3
C (mp-66) <1 0 0> <1 0 0> 0.083 64.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.088 129.1
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.089 114.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.104 251.0
Al (mp-134) <1 0 0> <1 0 0> 0.105 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.109 209.7
Si (mp-149) <1 1 0> <1 1 0> 0.113 251.0
Al (mp-134) <1 1 0> <1 1 0> 0.114 22.8
Al (mp-134) <1 1 1> <1 1 1> 0.116 27.9
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.121 45.6
BN (mp-984) <1 0 0> <1 0 0> 0.126 96.8
TiO2 (mp-390) <1 0 0> <1 1 1> 0.130 111.8
CdS (mp-672) <1 1 1> <1 0 0> 0.138 209.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.140 258.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.141 242.0
Cu (mp-30) <1 0 0> <1 0 0> 0.150 64.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.166 195.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.167 80.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.168 242.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.169 129.1
AlN (mp-661) <0 0 1> <1 1 1> 0.183 111.8
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.186 159.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.187 64.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.201 68.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.203 251.0
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.208 45.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 135 135 0 0 0
135 198 135 0 0 0
135 135 198 0 0 0
0 0 0 83 0 0
0 0 0 0 83 0
0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
11.3 -4.6 -4.6 0 0 0
-4.6 11.3 -4.6 0 0 0
-4.6 -4.6 11.3 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Shear Modulus GV
62 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Pd
Final Energy/Atom
-6.3195 eV
Corrected Energy
-25.2780 eV
-25.2780 eV = -25.2780 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105673
  • 105674
  • 659956
  • 648807

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)