material

Sc2Pt

ID:

mp-11550

DOI:

10.17188/1188054


Tags: Platinum scandium (1/2)

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
-0.984 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
7.66 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
InSb (mp-20012) <1 1 0> <1 0 1> 0.007 62.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.011 132.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.011 62.3
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.016 334.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.019 132.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.019 132.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.028 209.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.032 132.4
Mg (mp-153) <0 0 1> <1 1 0> 0.035 132.4
BN (mp-984) <0 0 1> <0 1 0> 0.037 223.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.042 249.4
KCl (mp-23193) <1 1 0> <0 1 1> 0.042 287.1
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.044 132.4
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.045 124.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.046 328.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 149.7
TeO2 (mp-2125) <1 1 0> <1 1 0> 0.053 198.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.055 198.6
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.057 109.4
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.058 143.5
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.062 149.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.066 239.6
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.074 334.9
AlN (mp-661) <0 0 1> <0 0 1> 0.075 209.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.081 209.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.089 186.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.089 209.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.090 329.4
ZnO (mp-2133) <1 1 0> <0 1 1> 0.092 239.2
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.095 261.2
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.099 311.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.100 239.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.100 179.7
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.100 329.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.101 209.6
TiO2 (mp-390) <1 0 1> <0 1 1> 0.104 239.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.104 311.7
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.106 187.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.109 329.4
C (mp-66) <1 0 0> <0 1 1> 0.112 191.4
Ag (mp-124) <1 0 0> <1 0 0> 0.115 273.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.115 164.0
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.119 132.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.123 290.6
BN (mp-984) <1 0 1> <1 1 0> 0.123 264.8
Cu (mp-30) <1 1 0> <0 1 1> 0.123 334.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.126 218.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.133 132.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.133 119.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.136 198.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 71 67 0 0 0
71 146 81 0 0 0
67 81 144 0 0 0
0 0 0 27 0 0
0 0 0 0 38 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
15.5 -5.1 -4.3 0 0 0
-5.1 11.7 -4.2 0 0 0
-4.3 -4.2 11.2 0 0 0
0 0 0 36.7 0 0
0 0 0 0 26.1 0
0 0 0 0 0 54.8
Shear Modulus GV
29 GPa
Bulk Modulus KV
93 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Pt
Final Energy/Atom
-7.2227 eV
Corrected Energy
-86.6722 eV
-86.6722 eV = -86.6722 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105785

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)