material

SiPd3

ID:

mp-20622

DOI:

10.17188/1195757


Tags: Palladium silicide (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
-0.613 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
9.66 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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-11714) <1 1 1> <0 0 1> 0.006 219.1
SiC (mp-11714) <1 1 0> <0 1 0> 0.015 163.1
SiC (mp-7631) <1 1 0> <0 1 0> 0.018 81.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.024 81.5
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.026 281.7
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.026 204.4
C (mp-66) <1 1 0> <0 1 0> 0.027 163.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.028 122.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.029 163.1
CdSe (mp-2691) <1 1 0> <0 1 0> 0.033 163.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.036 223.6
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.037 54.6
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.042 163.1
GaSb (mp-1156) <1 1 0> <0 1 0> 0.049 163.1
InAs (mp-20305) <1 1 0> <0 1 0> 0.052 163.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.054 344.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.056 272.9
AlN (mp-661) <1 0 1> <0 0 1> 0.059 125.2
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.065 156.5
BN (mp-984) <1 1 0> <1 0 0> 0.067 134.2
GaP (mp-2490) <1 1 0> <0 1 1> 0.067 257.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.068 93.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 281.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.073 281.7
PbSe (mp-2201) <1 1 0> <0 1 0> 0.079 163.1
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.080 257.0
Mg (mp-153) <0 0 1> <0 0 1> 0.081 281.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.084 203.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.086 156.5
GaSe (mp-1943) <1 0 0> <1 0 0> 0.086 134.2
SiC (mp-8062) <1 0 0> <0 1 0> 0.086 285.4
AlN (mp-661) <1 0 0> <1 0 1> 0.091 109.2
C (mp-66) <1 0 0> <1 1 1> 0.096 204.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.099 134.2
InP (mp-20351) <1 1 0> <0 0 1> 0.099 250.4
TiO2 (mp-390) <1 1 1> <0 0 1> 0.101 219.1
TiO2 (mp-390) <0 0 1> <0 1 0> 0.106 203.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.107 93.9
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.110 122.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.113 326.1
BN (mp-984) <1 0 0> <1 0 0> 0.116 134.2
Ge (mp-32) <1 1 0> <0 0 1> 0.119 93.9
GaAs (mp-2534) <1 1 0> <0 0 1> 0.119 93.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.119 204.4
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.129 156.5
Ge (mp-32) <1 0 0> <1 0 0> 0.134 134.2
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.134 93.9
GaTe (mp-542812) <0 1 0> <0 0 1> 0.135 187.8
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.137 54.6
C (mp-48) <0 0 1> <0 0 1> 0.138 281.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 136 148 0 0 0
136 236 135 0 0 0
148 135 205 0 0 0
0 0 0 57 0 0
0 0 0 0 49 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
15.9 -4.1 -8.7 0 0 0
-4.1 7.9 -2.2 0 0 0
-8.7 -2.2 12.7 0 0 0
0 0 0 17.5 0 0
0 0 0 0 20.4 0
0 0 0 0 0 15.6
Shear Modulus GV
48 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si Pd
Final Energy/Atom
-5.8493 eV
Corrected Energy
-93.5885 eV
-93.5885 eV = -93.5885 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43702

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)