material

Sb7Pd20

ID:

mp-30066

DOI:

10.17188/1204492


Tags: Palladium antimonide (20/7) Keithconnite

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
-0.450 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
10.76 g/cm3

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

Decomposes To
Stable
Band Gap
0.093 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.094 181.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.114 181.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.184 133.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.196 123.2
Al (mp-134) <1 0 0> <0 0 1> 0.246 246.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.298 246.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.304 123.2
Au (mp-81) <1 1 1> <0 0 1> 0.386 123.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.480 123.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 132 108 2 -3 -0
132 186 108 -2 3 -0
108 108 191 -0 -0 -0
2 -2 -0 23 -0 3
-3 3 -0 -0 23 2
-0 -0 -0 3 2 27
Compliance Tensor Sij (10-12Pa-1)
12 -6.9 -2.9 -1.5 2.5 0
-6.9 12 -2.9 1.5 -2.5 0
-2.9 -2.9 8.5 0 0 0
-1.5 1.5 0 43.6 0 -4.9
2.5 -2.5 0 0 43.6 -3
0 0 0 -4.9 -3 37.7
Shear Modulus GV
29 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Pd Sb
Final Energy/Atom
-5.3508 eV
Corrected Energy
-144.4715 eV
-144.4715 eV = -144.4715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77892

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)