material

SiPd

ID:

mp-389

DOI:

10.17188/1207579


Tags: Palladium silicide Palladium silicide (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
Unknown
Formation Energy / Atom
-0.542 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
7.39 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]
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.005 173.9
BN (mp-984) <1 1 1> <0 1 1> 0.011 203.4
Te2W (mp-22693) <0 1 1> <0 1 1> 0.020 58.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.022 40.9
Te2W (mp-22693) <0 1 0> <0 1 0> 0.023 107.4
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.024 254.4
InAs (mp-20305) <1 1 0> <0 1 0> 0.030 107.4
C (mp-48) <1 1 0> <0 0 1> 0.032 234.8
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.033 343.7
Ni (mp-23) <1 0 0> <0 1 0> 0.034 85.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.040 204.4
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.041 107.4
BN (mp-984) <0 0 1> <0 0 1> 0.043 137.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.044 81.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.044 195.7
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.047 204.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.052 122.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.063 313.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.068 176.1
Mg (mp-153) <1 1 1> <0 1 0> 0.069 150.4
C (mp-66) <1 1 1> <1 0 1> 0.070 199.5
GaN (mp-804) <1 1 0> <0 0 1> 0.071 58.7
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.074 199.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.080 137.0
Al (mp-134) <1 1 1> <0 0 1> 0.085 254.4
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.086 279.3
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.096 69.6
GaTe (mp-542812) <1 0 0> <1 0 0> 0.096 313.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.096 173.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.101 254.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.104 176.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.111 156.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.113 78.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.119 215.2
Ni (mp-23) <1 1 0> <0 1 0> 0.123 85.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.126 107.4
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.128 97.8
SiC (mp-7631) <1 0 1> <0 1 0> 0.131 193.3
Mg (mp-153) <1 0 1> <0 1 0> 0.136 150.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.137 97.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.140 215.2
ZnO (mp-2133) <1 1 1> <1 0 1> 0.142 159.6
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.143 317.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.146 97.8
Al (mp-134) <1 0 0> <0 0 1> 0.147 97.8
GaSe (mp-1943) <0 0 1> <1 1 0> 0.147 204.4
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.162 279.3
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.166 193.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.175 122.6
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.180 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 100 124 0 0 0
100 231 138 0 0 0
124 138 167 0 0 0
0 0 0 76 0 0
0 0 0 0 75 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
7.5 0.2 -5.7 0 0 0
0.2 8.6 -7.3 0 0 0
-5.7 -7.3 16.2 0 0 0
0 0 0 13.2 0 0
0 0 0 0 13.4 0
0 0 0 0 0 11.2
Shear Modulus GV
65 GPa
Bulk Modulus KV
150 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
148 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
149 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Si Pd
Final Energy/Atom
-5.8410 eV
Corrected Energy
-46.7276 eV
-46.7276 eV = -46.7276 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15016
  • 76626
  • 648859
  • 79237
  • 659957

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)