material

ScIn3

ID:

mp-20539

DOI:

10.17188/1195671


Tags: Indium scandium (3/1)

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
-0.309 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
6.93 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%)

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]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 142.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.000 106.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.000 87.3
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 249.4
C (mp-48) <0 0 1> <1 1 1> 0.001 142.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.001 267.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 164.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.003 232.8
CdS (mp-672) <0 0 1> <1 1 1> 0.005 106.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.007 106.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 164.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.012 185.2
GaN (mp-804) <0 0 1> <1 1 1> 0.015 35.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.017 58.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.017 41.1
C (mp-66) <1 0 0> <1 0 0> 0.018 102.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.019 116.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.019 246.9
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.026 106.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.027 261.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.029 164.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.031 106.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.035 106.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.036 267.5
Al (mp-134) <1 0 0> <1 0 0> 0.036 82.3
Ge (mp-32) <1 0 0> <1 0 0> 0.037 164.6
Mg (mp-153) <1 0 1> <1 0 0> 0.037 226.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.038 87.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.040 232.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.040 164.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.041 261.9
WS2 (mp-224) <0 0 1> <1 1 1> 0.049 35.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.049 35.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.051 246.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.052 308.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.054 226.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.055 87.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.056 174.6
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.069 261.9
GaN (mp-804) <1 0 1> <1 0 0> 0.074 226.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.076 82.3
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.077 349.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.079 320.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.080 82.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.080 320.0
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.081 285.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.091 87.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.093 320.0
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.094 308.6
InP (mp-20351) <1 1 1> <1 1 1> 0.096 249.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
86 41 41 0 0 0
41 86 41 0 0 0
41 41 86 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
16.8 -5.5 -5.5 0 0 0
-5.5 16.8 -5.5 0 0 0
-5.5 -5.5 16.8 0 0 0
0 0 0 49.7 0 0
0 0 0 0 49.7 0
0 0 0 0 0 49.7
Shear Modulus GV
21 GPa
Bulk Modulus KV
56 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
56 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d
Final Energy/Atom
-3.9328 eV
Corrected Energy
-15.7314 eV
-15.7314 eV = -15.7314 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59524
  • 640463

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)