material

Sc3In

ID:

mp-570428

DOI:

10.17188/1275698


Tags: Indium scandium (1/3) - HP

Material Details

Final Magnetic Moment
1.768 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.295 eV

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

Energy Above Hull / Atom
0.010 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
4.43 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Sc3In
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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 165.0
CdS (mp-672) <0 0 1> <1 1 1> 0.001 107.2
PbS (mp-21276) <1 1 1> <1 1 1> 0.001 250.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 87.5
CsI (mp-614603) <1 1 1> <1 1 1> 0.001 107.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.002 165.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.002 142.9
GaN (mp-804) <0 0 1> <1 1 1> 0.006 35.7
C (mp-48) <0 0 1> <1 1 1> 0.008 142.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.008 268.1
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.013 233.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.016 107.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.019 107.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.021 107.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.022 107.2
Ge (mp-32) <1 0 0> <1 0 0> 0.022 165.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.023 116.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.023 268.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.028 87.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.031 185.6
KCl (mp-23193) <1 0 0> <1 0 0> 0.037 41.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.038 58.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.039 247.5
C (mp-66) <1 0 0> <1 0 0> 0.039 103.1
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.043 175.0
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.059 262.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.061 82.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 320.8
GaN (mp-804) <1 0 1> <1 0 0> 0.063 226.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.065 165.0
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.066 250.0
Al (mp-134) <1 0 0> <1 0 0> 0.066 82.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.071 165.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.074 233.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.076 262.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.076 320.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.085 247.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.089 35.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.089 309.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.090 35.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.090 350.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.096 103.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.097 142.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.097 262.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.098 87.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.113 309.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.114 185.6
Cu (mp-30) <1 0 0> <1 0 0> 0.114 103.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.121 82.5
BN (mp-984) <1 1 1> <1 0 0> 0.130 268.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 41 41 0 0 0
41 103 41 0 0 0
41 41 103 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
12.5 -3.6 -3.6 0 0 0
-3.6 12.5 -3.6 0 0 0
-3.6 -3.6 12.5 0 0 0
0 0 0 23.4 0 0
0 0 0 0 23.4 0
0 0 0 0 0 23.4
Shear Modulus GV
38 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d
Final Energy/Atom
-5.7231 eV
Corrected Energy
-22.8924 eV
-22.8924 eV = -22.8924 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 59523

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)