material

ScB2

ID:

mp-2252

DOI:

10.17188/1198760


Tags: Scandium boride (1/2)

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
-0.841 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
3.66 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
P6/mmm [191]
Hall
-P 6 2
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]
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 60.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 1> 0.005 189.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 265.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.011 265.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.013 56.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.016 172.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.017 134.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.022 137.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.025 221.7
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.025 42.1
Si (mp-149) <1 1 0> <1 1 1> 0.029 42.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.038 177.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.039 153.6
Ge (mp-32) <1 1 0> <1 1 1> 0.042 189.2
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.057 126.1
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.068 57.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.071 111.4
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.079 133.0
AlN (mp-661) <1 0 1> <1 0 1> 0.081 126.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.092 111.4
AlN (mp-661) <1 1 1> <1 1 0> 0.100 57.6
AlN (mp-661) <0 0 1> <0 0 1> 0.101 8.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.107 77.6
GaAs (mp-2534) <1 1 0> <1 1 1> 0.107 189.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.113 199.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.122 77.1
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.126 84.1
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 0.126 126.1
Te2W (mp-22693) <0 0 1> <1 0 0> 0.127 22.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.132 155.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.134 307.2
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.140 172.8
GaSe (mp-1943) <1 0 0> <1 1 1> 0.140 273.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.148 77.1
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.149 243.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.150 266.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.158 25.7
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.162 189.2
C (mp-48) <1 0 0> <1 0 0> 0.170 133.0
C (mp-48) <1 0 1> <1 0 0> 0.171 177.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.178 60.0
Al (mp-134) <1 1 1> <0 0 1> 0.179 111.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.188 199.5
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.190 42.1
Au (mp-81) <1 1 1> <0 0 1> 0.201 214.2
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.209 315.4
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.222 126.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.237 199.5
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.246 70.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.248 221.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
494 50 68 0 0 0
50 494 68 0 0 0
68 68 371 0 0 0
0 0 0 183 0 0
0 0 0 0 183 0
0 0 0 0 0 222
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.2 -0.4 0 0 0
-0.2 2.1 -0.4 0 0 0
-0.4 -0.4 2.8 0 0 0
0 0 0 5.5 0 0
0 0 0 0 5.5 0
0 0 0 0 0 4.5
Shear Modulus GV
196 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
193 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
194 GPa
Bulk Modulus KVRH
191 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.12

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: B Sc_sv
Final Energy/Atom
-7.4036 eV
Corrected Energy
-22.2108 eV
-22.2108 eV = -22.2108 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615426
  • 165123
  • 44491
  • 249114
  • 615420
  • 615421

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)