material

Sc3InB

ID:

mp-19726

DOI:

10.17188/1194934


Tags: Indium scandium boride (1/3/1)

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
-0.405 eV

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

Energy Above Hull / Atom
0.084 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
4.20 g/cm3

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

Decomposes To
Sc2In + Sc3In + ScB2
Band Gap
0.122 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
We have not yet calculated a detailed bandstructure for this material
  • 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 1 0> <1 1 0> 0.000 93.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 62.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 44.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 62.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 44.0
Mg (mp-153) <0 0 1> <1 1 1> 0.001 114.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.001 131.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.003 22.0
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 197.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.004 93.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 152.3
CdSe (mp-2691) <1 1 1> <1 1 1> 0.006 266.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.006 114.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.007 114.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.014 109.9
BN (mp-984) <0 0 1> <1 1 1> 0.014 38.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.017 266.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.020 38.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.021 266.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.022 109.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.029 38.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.029 266.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.029 38.1
Ge (mp-32) <1 1 0> <1 1 0> 0.030 93.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.032 124.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.032 279.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.034 186.6
Ni (mp-23) <1 0 0> <1 0 0> 0.036 109.9
PbSe (mp-2201) <1 1 1> <1 1 1> 0.037 266.6
InP (mp-20351) <1 0 0> <1 0 0> 0.048 175.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.050 190.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.053 310.9
Al (mp-134) <1 1 1> <1 1 1> 0.071 114.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.071 279.8
Al (mp-134) <1 1 0> <1 1 0> 0.071 93.3
GaAs (mp-2534) <1 0 0> <1 1 1> 0.072 266.6
Au (mp-81) <1 0 0> <1 0 0> 0.074 87.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.077 114.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.077 93.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.080 248.7
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.080 190.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.090 114.2
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.091 93.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.093 248.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.099 62.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.099 44.0
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.102 266.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.104 152.3
SiC (mp-7631) <1 1 1> <1 1 0> 0.121 248.7
AlN (mp-661) <1 0 1> <1 1 1> 0.123 266.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
161 38 38 0 0 0
38 161 38 0 0 0
38 38 161 0 0 0
0 0 0 50 0 0
0 0 0 0 50 0
0 0 0 0 0 50
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.3 -1.3 0 0 0
-1.3 6.8 -1.3 0 0 0
-1.3 -1.3 6.8 0 0 0
0 0 0 20.2 0 0
0 0 0 0 20.2 0
0 0 0 0 0 20.2
Shear Modulus GV
54 GPa
Bulk Modulus KV
79 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Sc_sv In_d
Final Energy/Atom
-6.0835 eV
Corrected Energy
-30.4173 eV
-30.4173 eV = -30.4173 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44421

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)