material

SiPt3

ID:

mp-13363

DOI:

10.17188/1189544


Tags: Platinum 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
-0.520 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.023 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
16.72 g/cm3

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

Decomposes To
Pt + SiPt2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
GaN (mp-804) <1 0 0> <0 1 0> 0.042 184.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.043 86.2
ZnO (mp-2133) <0 0 1> <1 0 -1> 0.049 223.8
Ag (mp-124) <1 1 0> <1 0 -1> 0.052 268.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.062 105.9
LaF3 (mp-905) <1 0 1> <1 1 0> 0.070 211.8
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.070 61.4
Ni (mp-23) <1 1 1> <0 1 0> 0.086 338.9
Ni (mp-23) <1 0 0> <0 0 1> 0.097 61.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.098 245.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.101 301.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.109 307.1
Au (mp-81) <1 1 0> <1 0 -1> 0.115 268.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.118 307.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.124 307.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.125 301.5
CsI (mp-614603) <1 0 0> <0 0 1> 0.126 61.4
Al (mp-134) <1 1 1> <1 0 -1> 0.133 223.8
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.143 134.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.143 245.7
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.144 53.0
GaN (mp-804) <1 1 1> <1 1 0> 0.150 211.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.152 307.1
Mg (mp-153) <1 1 0> <1 0 0> 0.162 86.2
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.163 277.3
Mg (mp-153) <1 1 1> <1 0 0> 0.163 301.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.164 43.1
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.170 264.8
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.173 96.2
PbS (mp-21276) <1 0 0> <1 0 1> 0.173 288.6
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.175 215.7
C (mp-48) <1 1 0> <1 0 -1> 0.176 134.3
LiAlO2 (mp-3427) <1 1 0> <1 1 -1> 0.182 326.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.185 61.4
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.188 89.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.189 61.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.189 277.3
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.191 184.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.192 43.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.198 307.1
MgO (mp-1265) <1 0 0> <1 0 1> 0.206 288.6
C (mp-48) <1 0 0> <1 0 1> 0.218 96.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.226 43.1
WS2 (mp-224) <1 0 0> <0 1 1> 0.226 137.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.226 53.0
AlN (mp-661) <1 1 0> <1 0 0> 0.237 215.4
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.238 211.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.241 158.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.244 43.1
BN (mp-984) <1 1 1> <1 0 0> 0.248 172.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 167 150 0 -7 0
167 274 159 0 -12 0
150 159 339 0 -10 0
0 0 0 54 0 -12
-7 -12 -10 0 43 0
0 0 0 -12 0 68
Compliance Tensor Sij (10-12Pa-1)
5.5 -2.7 -1.2 0 -0.1 0
-2.7 6.3 -1.8 0 0.9 0
-1.2 -1.8 4.3 0 0.3 0
0 0 0 19.1 0 3.3
-0.1 0.9 0.3 0 23.3 0
0 0 0 3.3 0 15.4
Shear Modulus GV
62 GPa
Bulk Modulus KV
207 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-6.4173 eV
Corrected Energy
-51.3381 eV
-51.3381 eV = -51.3381 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 246170

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)