material

SiB

ID:

mp-978495

DOI:

10.17188/1315914


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
Non-magnetic
Formation Energy / Atom
0.386 eV

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

Energy Above Hull / Atom
0.413 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
2.52 g/cm3

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

Decomposes To
SiB3 + Si
Band Gap
0.054 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal
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]
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.317 200.8
C (mp-48) <1 0 1> <0 0 1> -0.308 139.7
SiC (mp-7631) <1 1 0> <0 0 1> -0.258 244.5
C (mp-48) <1 0 0> <0 0 1> -0.205 174.6
YAlO3 (mp-3792) <1 0 1> <0 0 1> -0.196 244.5
TiO2 (mp-390) <1 1 0> <0 0 1> -0.183 52.4
TiO2 (mp-390) <0 0 1> <0 0 1> -0.145 43.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> -0.134 314.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> -0.114 305.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -0.113 314.3
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.090 314.3
GaN (mp-804) <1 0 1> <0 0 1> -0.088 96.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> -0.066 157.2
GaN (mp-804) <1 1 0> <0 0 1> -0.049 87.3
LaF3 (mp-905) <1 1 0> <0 0 1> -0.033 279.4
KCl (mp-23193) <1 1 0> <0 0 1> -0.024 174.6
PbS (mp-21276) <1 0 0> <0 0 1> -0.015 183.4
NdGaO3 (mp-3196) <0 1 1> <0 0 1> -0.013 52.4
CsI (mp-614603) <1 0 0> <0 0 1> -0.012 314.3
Si (mp-149) <1 0 0> <0 0 1> -0.011 209.5
CeO2 (mp-20194) <1 0 0> <0 0 1> -0.010 209.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> -0.004 139.7
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> -0.003 139.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.003 139.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.002 183.4
Mg (mp-153) <1 1 0> <0 0 1> 0.002 87.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 128.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.004 34.9
CdS (mp-672) <0 0 1> <0 0 1> 0.004 61.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 165.9
CdS (mp-672) <1 0 0> <1 0 1> 0.005 143.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.006 204.7
Al (mp-134) <1 1 1> <0 0 1> 0.009 113.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.009 61.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.010 316.4
WS2 (mp-224) <1 1 1> <0 0 1> 0.010 78.6
Mg (mp-153) <0 0 1> <0 0 1> 0.014 8.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 128.9
InP (mp-20351) <1 1 1> <0 0 1> 0.015 61.1
GaTe (mp-542812) <0 0 1> <1 1 1> 0.017 300.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.018 148.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.020 218.3
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.020 128.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.025 122.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.027 270.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.030 78.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.031 139.7
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.033 100.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.033 113.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.035 139.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 146 92 0 0 0
146 95 92 0 0 0
92 92 348 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 -26
Compliance Tensor Sij (10-12Pa-1)
-7.1 12.3 -1.4 0 0 0
12.3 -7.1 -1.4 0 0 0
-1.4 -1.4 3.6 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 -38.9
Shear Modulus GV
41 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
-121 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
-40 GPa
Bulk Modulus KVRH
126 GPa
Elastic Anisotropy
-6.57
Poisson's Ratio
0.68

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Si B
Final Energy/Atom
-5.6664 eV
Corrected Energy
-22.6655 eV
-22.6655 eV = -22.6655 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)