material

SiPt2
ID:

mp-1299
DOI:

10.17188/1189313

Tags: Platinum silicide High pressure experimental phase Diplatinum silicide - LT Platinum silicide (2/1) - alpha

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
FM
Formation Energy / Atom
-0.722 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
14.62 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.015 63.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.022 63.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.025 79.3
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.027 229.1
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.037 158.6
SiC (mp-8062) <1 1 0> <1 1 1> 0.052 298.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.058 142.8
C (mp-66) <1 0 0> <0 0 1> 0.058 63.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.060 71.6
WS2 (mp-224) <1 0 1> <1 0 1> 0.062 229.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.069 167.0
InP (mp-20351) <1 0 0> <1 0 0> 0.070 71.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.071 101.2
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.074 310.1
InP (mp-20351) <1 1 0> <1 1 0> 0.074 101.2
SiC (mp-7631) <1 0 1> <1 1 1> 0.077 335.5
TiO2 (mp-390) <1 1 0> <1 0 1> 0.084 315.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.088 262.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.110 229.1
GaN (mp-804) <1 0 1> <1 1 0> 0.111 134.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.114 15.9
Mg (mp-153) <1 0 1> <1 0 0> 0.131 95.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.131 229.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.160 229.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.163 63.4
CdS (mp-672) <1 0 1> <1 0 1> 0.171 229.1
CdTe (mp-406) <1 0 0> <1 1 1> 0.174 260.9
WS2 (mp-224) <1 0 0> <1 0 1> 0.176 229.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.178 71.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.179 174.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.188 315.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.195 168.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.205 101.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.205 253.8
InSb (mp-20012) <1 0 0> <1 1 1> 0.210 260.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.220 262.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.222 206.2
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.225 343.7
C (mp-66) <1 1 0> <1 0 1> 0.240 143.2
C (mp-66) <1 1 1> <1 0 0> 0.249 262.4
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.254 229.1
AlN (mp-661) <1 1 1> <1 1 0> 0.281 202.4
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.296 286.2
CdS (mp-672) <1 1 0> <1 0 1> 0.297 200.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.298 335.5
ZnO (mp-2133) <1 1 0> <1 1 1> 0.299 149.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.304 119.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.331 285.5
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.333 298.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.336 158.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
291 201 154 0 0 0
201 291 154 0 0 0
154 154 251 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
7.2 -3.9 -2 0 0 0
-3.9 7.2 -2 0 0 0
-2 -2 6.5 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 7.2
Shear Modulus GV
72 GPa
Bulk Modulus KV
206 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
203 GPa
Elastic Anisotropy
0.85
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMnAs (mp-907750) 0.2678 0.131 3
HoPaO4 (mp-675893) 0.0748 5.892 3
ErPaO4 (mp-675871) 0.1682 5.828 3
TmPaO4 (mp-675106) 0.1625 5.781 3
LiMnSb (mp-1018786) 0.2319 0.192 3
Al2Cu (mp-985806) 0.2804 0.000 2
Rb2Pd (mp-1062711) 0.3096 0.091 2
Mg2Ni (mp-1077177) 0.3065 0.215 2
CeSe2 (mp-1080251) 0.3113 0.035 2
CeSe2 (mp-1080348) 0.2949 0.041 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
-6.5688 eV
Corrected Energy
-19.7063 eV
-19.7063 eV = -19.7063 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 248490
  • 77973
  • 649616
Submitted by
User remarks:
  • High pressure experimental phase
  • Platinum silicide (2/1) - alpha

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)