material

Sc3In

ID:

mp-19713

DOI:

10.17188/1194923


Tags: Scandium Indium (3/1)

Material Details

Final Magnetic Moment
2.971 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
-0.305 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
4.44 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 250.0
CdS (mp-672) <0 0 1> <0 0 1> 0.001 107.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 107.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 142.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.005 174.4
C (mp-48) <0 0 1> <0 0 1> 0.007 142.8
GaN (mp-804) <0 0 1> <0 0 1> 0.007 35.7
GaN (mp-804) <1 1 0> <1 1 0> 0.011 58.1
GaN (mp-804) <1 0 0> <1 0 0> 0.011 33.6
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.011 290.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.014 234.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.017 107.1
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.019 107.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 107.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.022 116.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.024 107.1
AlN (mp-661) <0 0 1> <1 0 1> 0.027 196.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.031 234.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.038 167.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.040 232.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.048 234.9
Mg (mp-153) <1 1 0> <1 1 0> 0.055 58.1
Mg (mp-153) <1 0 0> <1 0 0> 0.055 33.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.062 250.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.064 167.8
TiO2 (mp-390) <1 0 0> <1 0 1> 0.068 147.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.072 174.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.076 174.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.080 250.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.081 357.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.084 290.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.086 35.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.086 35.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.095 174.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.101 142.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.101 272.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.104 321.4
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.110 204.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.122 67.1
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.129 234.9
Au (mp-81) <1 0 0> <1 0 1> 0.139 245.0
KCl (mp-23193) <1 1 0> <1 0 0> 0.145 234.9
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.145 302.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.147 285.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.148 100.7
BN (mp-984) <1 0 1> <1 0 1> 0.149 245.0
GaP (mp-2490) <1 1 0> <1 1 0> 0.152 174.4
InP (mp-20351) <1 1 1> <0 0 1> 0.153 250.0
Mg (mp-153) <0 0 1> <0 0 1> 0.156 35.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.161 98.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 41 36 0 0 0
41 113 36 0 0 0
36 36 120 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.2 -2.3 0 0 0
-3.2 10.8 -2.3 0 0 0
-2.3 -2.3 9.7 0 0 0
0 0 0 23.8 0 0
0 0 0 0 23.8 0
0 0 0 0 0 27.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv In_d
Final Energy/Atom
-5.7330 eV
Corrected Energy
-45.8640 eV
-45.8640 eV = -45.8640 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15908

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)