material

ScInPt2

ID:

mp-20521

DOI:

10.17188/1195653


Tags: Indium platinum scandium (1/2/1)

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
-0.924 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
12.69 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
Fm3m [225]
Hall
-F 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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 218.0
C (mp-66) <1 0 0> <1 0 0> 218.0
C (mp-66) <1 1 0> <1 0 0> 348.8
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 75.5
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 308.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 123.3
GdScO3 (mp-5690) <1 0 0> <1 1 0> 185.0
Mg (mp-153) <1 0 0> <1 1 1> 151.0
AlN (mp-661) <0 0 1> <1 1 0> 308.3
AlN (mp-661) <1 1 0> <1 1 0> 246.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 123.3
CeO2 (mp-20194) <1 1 1> <1 0 0> 261.6
GaAs (mp-2534) <1 0 0> <1 0 0> 174.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 218.0
LaF3 (mp-905) <0 0 1> <1 1 1> 302.1
LaF3 (mp-905) <1 0 0> <1 0 0> 218.0
PbS (mp-21276) <1 0 0> <1 0 0> 174.4
GaAs (mp-2534) <1 1 0> <1 1 0> 185.0
GaAs (mp-2534) <1 1 1> <1 1 1> 226.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 348.8
GaN (mp-804) <0 0 1> <1 0 0> 218.0
GaP (mp-2490) <1 1 0> <1 1 0> 123.3
GaP (mp-2490) <1 1 1> <1 0 0> 261.6
InP (mp-20351) <1 0 0> <1 0 0> 174.4
TbScO3 (mp-31119) <1 0 0> <1 1 0> 185.0
GaN (mp-804) <1 0 0> <1 0 0> 305.2
GaN (mp-804) <1 0 1> <1 0 0> 305.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 246.6
Ni (mp-23) <1 0 0> <1 0 0> 218.0
InSb (mp-20012) <1 0 0> <1 0 0> 43.6
InSb (mp-20012) <1 1 0> <1 1 0> 61.7
InSb (mp-20012) <1 1 1> <1 1 1> 75.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 185.0
InAs (mp-20305) <1 0 0> <1 0 0> 348.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 174.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 185.0
PbSe (mp-2201) <1 0 0> <1 0 0> 348.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 185.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 348.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 226.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 218.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 185.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 123.3
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 151.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 261.6
CdS (mp-672) <0 0 1> <1 0 0> 348.8
LiF (mp-1138) <1 0 0> <1 0 0> 218.0
LiF (mp-1138) <1 1 0> <1 1 0> 185.0
Te2W (mp-22693) <0 0 1> <1 1 0> 246.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 218.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
129 145 145 0 0 0
145 129 145 0 0 0
145 145 129 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
-42.1 22.2 22.2 0 0 0
22.2 -42.1 22.2 0 0 0
22.2 22.2 -42.1 0 0 0
0 0 0 15.6 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
35 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
-24 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
-12.43
Poisson's Ratio
0.48

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d Pt
Final Energy/Atom
-6.2142 eV
Corrected Energy
-24.8566 eV
-24.8566 eV = -24.8566 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59502

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)