material

SiB4
ID:

mp-978496
DOI:

10.17188/1315915

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
NM
Formation Energy / Atom
0.249 eV

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

Energy Above Hull / Atom
0.282 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
2.55 g/cm3

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

Decomposes To
SiB3 + B
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.001 234.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.003 77.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.003 155.1
BN (mp-984) <0 0 1> <0 0 1> 0.005 234.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 77.5
C (mp-48) <0 0 1> <0 0 1> 0.007 100.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.009 310.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.011 310.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.012 77.5
Ag (mp-124) <1 0 0> <1 0 0> 0.014 155.1
GaTe (mp-542812) <1 0 0> <0 0 1> 0.029 134.0
C (mp-66) <1 0 0> <0 0 1> 0.036 267.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.041 232.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.046 33.5
Au (mp-81) <1 0 0> <1 0 0> 0.051 155.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.056 77.5
SiC (mp-11714) <1 0 0> <1 0 1> 0.057 253.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.058 201.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.061 33.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.064 100.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.069 33.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.075 77.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.076 167.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.081 167.5
Mg (mp-153) <0 0 1> <0 0 1> 0.084 234.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.087 234.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.088 77.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.102 77.5
AlN (mp-661) <0 0 1> <0 0 1> 0.107 33.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.123 234.5
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.133 253.4
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.150 155.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.164 234.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.165 234.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.168 77.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.176 155.1
GaN (mp-804) <1 1 1> <1 0 0> 0.178 155.1
GaN (mp-804) <1 0 1> <0 0 1> 0.179 134.0
InAs (mp-20305) <1 1 0> <0 0 1> 0.187 267.9
AlN (mp-661) <1 0 0> <1 0 1> 0.198 253.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.202 267.9
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.206 167.5
Si (mp-149) <1 1 0> <0 0 1> 0.213 167.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.218 33.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.218 310.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.232 167.5
C (mp-66) <1 1 0> <0 0 1> 0.234 267.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.236 134.0
Ge (mp-32) <1 1 1> <0 0 1> 0.243 234.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.246 155.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
353 131 -12 35 0 0
131 353 -12 -35 0 0
-12 -12 345 0 0 0
35 -35 0 73 0 0
0 0 0 0 73 35
0 0 0 0 35 111
Compliance Tensor Sij (10-12Pa-1)
3.7 -1.6 0.1 -2.5 0 0
-1.6 3.7 0.1 2.5 0 0
0.1 0.1 2.9 0 0 0
-2.5 2.5 0 16.1 0 0
0 0 0 0 16.1 -5
0 0 0 0 -5 10.6
Shear Modulus GV
114 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si B
Final Energy/Atom
-6.1791 eV
Corrected Energy
-92.6869 eV
-92.6869 eV = -92.6869 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)