material

Si3Pt2
ID:

mp-10744
DOI:

10.17188/1187328

Tags: High pressure experimental phase Platinum silicide (2/3)

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
-0.524 eV

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

Energy Above Hull / Atom
0.014 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
9.67 g/cm3

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

Decomposes To
SiPt + Si
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.2
Ni (mp-23) <1 1 1> <0 0 1> 0.000 255.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.005 94.2
AlN (mp-661) <0 0 1> <0 0 1> 0.006 161.5
Mg (mp-153) <1 0 0> <1 0 0> 0.006 334.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.011 94.2
GaN (mp-804) <1 0 1> <0 0 1> 0.015 363.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.021 282.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.024 107.6
Al (mp-134) <1 1 1> <0 0 1> 0.026 255.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.032 121.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.044 336.4
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.049 334.3
Te2W (mp-22693) <0 1 1> <0 0 1> 0.053 174.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.057 334.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.061 215.3
GaN (mp-804) <1 0 0> <1 0 0> 0.066 334.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.075 215.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.075 347.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.080 255.6
C (mp-66) <1 1 0> <0 0 1> 0.084 363.3
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.088 248.1
InP (mp-20351) <1 1 0> <0 0 1> 0.089 201.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.089 215.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.092 334.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.093 282.5
GaN (mp-804) <1 1 1> <1 0 0> 0.101 334.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.119 215.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.130 322.9
C (mp-48) <0 0 1> <0 0 1> 0.140 161.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.144 161.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.149 242.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.150 161.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.151 191.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.153 215.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.156 322.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.163 201.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.167 215.3
Ge (mp-32) <1 1 1> <0 0 1> 0.168 174.9
CdS (mp-672) <1 0 0> <0 0 1> 0.171 255.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.174 248.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.175 322.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.175 191.0
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.190 269.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.199 215.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.203 191.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.206 238.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.208 174.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.221 282.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.247 161.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
213 155 96 -0 -0 0
155 213 96 -0 -0 0
96 96 335 0 0 0
0 -0 0 7 0 -0
-0 -0 0 0 7 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
10.2 -7 -0.9 0 0 0
-7 10.2 -0.9 0 0 0
-0.9 -0.9 3.5 0 0 0
0 0 0 137.1 0 0
0 0 0 0 137.1 0
0 0 0 0 0 34.4
Shear Modulus GV
36 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
7.80
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiSn4Au3 (mp-31301) 0.7421 0.000 3
In(GaAu)2 (mp-1080559) 0.1038 0.000 3
Sn3Pt2 (mp-30846) 0.3982 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-6.2022 eV
Corrected Energy
-62.0223 eV
-62.0223 eV = -62.0223 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 77974
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum silicide (2/3)

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)