material

ScPt

ID:

mp-892

DOI:

10.17188/1312828


Tags: Platinum scandium (1/1)

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
-1.220 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
11.01 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 54.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 273.7
Ni (mp-23) <1 0 0> <1 0 0> 0.000 98.5
Ni (mp-23) <1 1 0> <1 1 0> 0.000 139.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.001 132.7
InP (mp-20351) <1 0 0> <1 0 0> 0.006 142.3
InP (mp-20351) <1 1 1> <1 1 1> 0.006 246.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 273.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 123.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.009 75.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.011 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.011 61.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.011 75.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.014 46.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.015 56.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.018 76.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.018 76.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.019 87.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.020 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.020 61.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.021 87.6
InSb (mp-20012) <1 1 1> <1 1 1> 0.021 75.8
AlN (mp-661) <0 0 1> <1 1 1> 0.031 75.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.032 208.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.034 21.9
Au (mp-81) <1 0 0> <1 0 0> 0.035 87.6
Al (mp-134) <1 1 0> <1 1 0> 0.036 46.4
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.037 153.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.039 229.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.040 46.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.041 56.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.043 356.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.045 262.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.046 61.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.054 43.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.057 54.7
SiC (mp-7631) <1 1 1> <1 1 0> 0.080 247.7
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.093 263.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.094 46.4
AlN (mp-661) <1 0 0> <1 0 0> 0.100 142.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.103 46.4
Ge (mp-32) <1 1 0> <1 1 0> 0.109 46.4
Ge (mp-32) <1 1 1> <1 1 1> 0.110 56.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.111 21.9
Ag (mp-124) <1 0 0> <1 0 0> 0.112 87.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.112 278.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.131 75.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.137 46.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.139 142.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.146 246.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 117 117 0 0 0
117 174 117 0 0 0
117 117 174 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
12.6 -5.1 -5.1 0 0 0
-5.1 12.6 -5.1 0 0 0
-5.1 -5.1 12.6 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
42 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Pt
Final Energy/Atom
-7.4127 eV
Corrected Energy
-14.8255 eV
-14.8255 eV = -14.8255 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105784
  • 649585

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)