material

SiPt3

ID:

mp-21163

DOI:

10.17188/1196430


Tags: Platinum silicide (3/1) - HT

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
-0.514 eV

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

Energy Above Hull / Atom
0.028 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
16.78 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
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]
LaF3 (mp-905) <0 0 1> <0 1 1> 0.013 319.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.017 106.4
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.017 256.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.020 284.4
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.025 159.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.028 158.0
WS2 (mp-224) <0 0 1> <0 1 1> 0.030 53.2
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.030 53.2
DyScO3 (mp-31120) <1 0 0> <1 1 1> 0.032 137.6
WS2 (mp-224) <1 1 0> <0 0 1> 0.040 158.0
NdGaO3 (mp-3196) <1 0 1> <0 1 1> 0.048 53.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.053 221.2
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.053 265.9
TbScO3 (mp-31119) <1 0 0> <1 1 1> 0.054 137.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.054 299.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.057 218.2
CsI (mp-614603) <1 1 1> <0 1 1> 0.058 106.4
InP (mp-20351) <1 0 0> <0 0 1> 0.064 284.4
SiC (mp-7631) <1 1 1> <1 1 0> 0.071 244.4
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.078 137.6
Mg (mp-153) <0 0 1> <0 1 1> 0.085 53.2
Mg (mp-153) <1 1 1> <0 1 1> 0.090 212.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.097 244.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.101 130.9
GaP (mp-2490) <1 1 0> <0 1 0> 0.102 42.8
CdS (mp-672) <0 0 1> <0 1 1> 0.103 106.4
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.110 68.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.111 244.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.126 189.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.128 94.8
BN (mp-984) <1 0 1> <1 0 0> 0.138 261.8
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.138 42.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.140 221.2
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.140 31.6
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.142 316.0
Cu (mp-30) <1 0 0> <1 0 1> 0.142 323.2
NaCl (mp-22862) <1 1 0> <1 1 1> 0.142 137.6
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.145 106.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.146 94.8
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.148 53.2
Si (mp-149) <1 1 0> <0 1 0> 0.148 42.8
GaN (mp-804) <0 0 1> <0 1 1> 0.150 53.2
C (mp-48) <0 0 1> <1 0 0> 0.151 218.2
ZrO2 (mp-2858) <1 1 1> <0 1 0> 0.151 256.6
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.151 42.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.154 130.9
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.155 61.1
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.155 299.4
BN (mp-984) <0 0 1> <0 0 1> 0.155 189.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.156 42.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
256 191 168 0 0 0
191 283 183 0 0 0
168 183 202 0 0 0
0 0 0 61 0 0
0 0 0 0 39 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
9.7 -3.1 -5.2 0 0 0
-3.1 9.6 -6.1 0 0 0
-5.2 -6.1 14.8 0 0 0
0 0 0 16.4 0 0
0 0 0 0 25.7 0
0 0 0 0 0 18.9
Shear Modulus GV
44 GPa
Bulk Modulus KV
203 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
192 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-6.4118 eV
Corrected Energy
-102.5892 eV
-102.5892 eV = -102.5892 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77975

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)