material

Si5Pt12

ID:

mp-567618

DOI:

10.17188/1273960


Tags: Platinum silicide (12/5) - 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
Non-magnetic
Formation Energy / Atom
-0.586 eV

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

Energy Above Hull / Atom
0.053 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
15.96 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
P4/n [85]
Hall
P 4ab 1ab
Point Group
4/m
Crystal System
tetragonal

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]
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.005 76.1
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.050 107.6
GaN (mp-804) <0 0 1> <1 1 0> 0.054 107.6
CdS (mp-672) <1 1 0> <1 0 1> 0.065 199.2
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.078 107.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.103 228.3
CdS (mp-672) <1 0 0> <1 0 0> 0.105 228.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.108 152.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.147 215.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.174 304.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.213 228.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.215 304.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.225 304.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.237 228.3
NaCl (mp-22862) <1 1 0> <1 0 0> 0.269 228.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.295 304.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.308 228.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.365 215.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.367 215.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.384 215.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.387 215.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.387 152.2
Al (mp-134) <1 1 0> <1 0 0> 0.391 228.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.401 152.2
Mg (mp-153) <0 0 1> <1 0 0> 0.405 228.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.416 304.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.425 228.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.426 228.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.478 228.3
Al (mp-134) <1 0 0> <1 0 0> 0.479 228.3
AlN (mp-661) <1 0 1> <1 0 0> 0.493 304.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.499 228.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.512 228.3
Ni (mp-23) <1 0 0> <1 0 0> 0.516 304.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.517 107.6
Cu (mp-30) <1 0 0> <1 0 0> 0.523 304.4
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.542 199.2
ZnO (mp-2133) <1 1 0> <1 0 0> 0.551 152.2
Mg (mp-153) <1 1 1> <1 1 0> 0.555 215.2
GaN (mp-804) <1 1 1> <1 1 0> 0.572 215.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.621 304.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.651 228.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.654 215.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.697 228.3
Si (mp-149) <1 1 0> <1 1 0> 0.699 215.2
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.700 107.6
Si (mp-149) <1 0 0> <1 0 0> 0.700 152.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.717 215.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.717 152.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.735 228.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 147 147 0 0 0
147 291 183 1 0 0
147 183 291 -1 0 0
0 1 -1 37 0 0
0 0 0 0 23 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.4 -1.4 0 0 0
-1.4 6.1 -3.2 -0.2 0 0
-1.4 -3.2 6.1 0.2 0 0
0 -0.2 0.2 27.2 0 0
0 0 0 0 44.4 0
0 0 0 0 0 44.4
Shear Modulus GV
44 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
205 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
2
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-6.4558 eV
Corrected Energy
-438.9941 eV
-438.9941 eV = -438.9941 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 18108

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)