material

SiPt

ID:

mp-696

DOI:

10.17188/1284936


Tags: Platinum silicide (1/1) Platinum silicide

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
-0.671 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
12.02 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.004 89.9
CdS (mp-672) <1 1 1> <0 1 0> 0.007 261.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.014 101.7
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.014 119.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.051 108.8
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.052 261.1
Cu (mp-30) <1 0 0> <0 1 0> 0.056 65.3
KCl (mp-23193) <1 0 0> <0 1 0> 0.060 326.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.066 101.7
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.071 217.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.071 79.3
GaTe (mp-542812) <1 0 0> <0 1 1> 0.073 89.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.079 61.8
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.081 317.4
PbS (mp-21276) <1 0 0> <0 1 0> 0.082 108.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.086 268.0
AlN (mp-661) <1 0 1> <0 0 1> 0.090 123.7
Al (mp-134) <1 1 1> <1 0 0> 0.092 169.5
Ni (mp-23) <1 0 0> <1 0 1> 0.096 198.4
GaTe (mp-542812) <0 0 1> <0 1 1> 0.100 149.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.107 169.5
GaSe (mp-1943) <1 0 1> <0 0 1> 0.110 206.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.117 169.5
C (mp-48) <1 1 1> <1 0 1> 0.128 238.0
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.134 201.4
Te2Mo (mp-602) <1 1 1> <0 1 0> 0.140 282.9
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.146 299.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.162 120.8
InP (mp-20351) <1 1 0> <1 0 0> 0.166 101.7
SiC (mp-7631) <1 0 1> <0 0 1> 0.171 144.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.174 206.1
ZrO2 (mp-2858) <1 0 1> <0 1 1> 0.178 299.7
NaCl (mp-22862) <1 1 0> <1 0 0> 0.184 135.6
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.193 329.8
GaN (mp-804) <1 0 0> <1 1 1> 0.198 135.7
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.205 144.3
WS2 (mp-224) <1 1 1> <0 1 1> 0.208 239.8
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.219 195.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.219 120.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.223 164.9
Au (mp-81) <1 1 1> <1 1 0> 0.225 120.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.228 226.7
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.231 103.1
BN (mp-984) <0 0 1> <1 1 1> 0.234 181.0
MgO (mp-1265) <1 1 1> <0 1 0> 0.234 282.9
SiC (mp-7631) <1 0 0> <1 0 1> 0.240 277.7
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.254 203.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.256 61.8
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.263 282.9
Cu (mp-30) <1 1 1> <0 0 1> 0.266 206.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
263 116 129 0 0 0
116 279 145 0 0 0
129 145 248 0 0 0
0 0 0 86 0 0
0 0 0 0 49 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
5.3 -1.1 -2.1 0 0 0
-1.1 5.4 -2.6 0 0 0
-2.1 -2.6 6.6 0 0 0
0 0 0 11.6 0 0
0 0 0 0 20.3 0
0 0 0 0 0 11.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-6.4115 eV
Corrected Energy
-51.2922 eV
-51.2922 eV = -51.2922 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 659967
  • 76627
  • 649603
  • 79238
  • 2623

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)