material

Si3Pt

ID:

mp-972763

DOI:

10.17188/1272886


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
-0.068 eV

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

Energy Above Hull / Atom
0.267 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
7.10 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
DyScO3 (mp-31120) <1 0 1> <1 0 0> -0.116 224.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> -0.079 224.1
Au (mp-81) <1 0 0> <1 0 0> -0.030 224.1
Ni (mp-23) <1 1 0> <1 0 0> -0.012 346.3
LiF (mp-1138) <1 0 0> <1 0 0> -0.012 183.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 142.5
C (mp-48) <0 0 1> <0 0 1> 0.001 47.5
Mg (mp-153) <1 1 1> <1 1 0> 0.004 211.7
GaP (mp-2490) <1 0 0> <1 1 0> 0.004 211.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.007 282.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.014 264.9
CdWO4 (mp-19387) <1 1 1> <1 0 1> 0.017 51.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.017 305.6
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.018 163.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.019 305.6
Si (mp-149) <1 1 0> <1 1 0> 0.023 211.7
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.024 211.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.024 211.7
KCl (mp-23193) <1 0 0> <1 1 0> 0.029 247.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.034 163.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.036 326.0
GaN (mp-804) <1 0 0> <1 0 0> 0.038 183.4
Ge (mp-32) <1 0 0> <1 0 0> 0.048 366.7
C (mp-48) <1 0 0> <1 1 0> 0.053 211.7
Ni (mp-23) <1 1 1> <0 0 1> 0.057 190.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.064 237.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.067 224.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.070 282.3
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.071 282.3
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.075 247.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.081 282.3
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.082 247.0
Si (mp-149) <1 0 0> <1 1 0> 0.085 211.7
C (mp-48) <1 1 0> <1 0 0> 0.087 264.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.092 211.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.096 305.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.099 177.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.103 346.3
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.103 332.5
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.105 211.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.107 163.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.114 366.7
GaN (mp-804) <1 1 1> <1 1 0> 0.115 211.7
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.118 118.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.119 305.6
LiF (mp-1138) <1 1 0> <1 0 0> 0.120 346.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.122 211.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.123 141.2
Al (mp-134) <1 0 0> <1 0 0> 0.124 183.4
Mg (mp-153) <0 0 1> <0 0 1> 0.127 142.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 83 96 0 -0 0
83 159 96 -0 0 0
96 96 178 0 0 0
-0 -0 0 -11 -0 -0
-0 0 0 -0 -11 -0
0 0 0 0 -0 38
Compliance Tensor Sij (10-12Pa-1)
10.2 -3 -3.9 0 0 0
-3 10.2 -3.9 0 0 0
-3.9 -3.9 9.8 0 0 0
0 0 0 -93 0 0
0 0 0 0 -93 0
0 0 0 0 0 26.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
116 GPa
Shear Modulus GR
-47 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
-15 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
-6.90
Poisson's Ratio
0.57

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Si Pt
Final Energy/Atom
-5.6510 eV
Corrected Energy
-45.2079 eV
-45.2079 eV = -45.2079 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)