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
NM
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
Si + SiB3
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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgAsS (mp-984714) 0.4555 0.008 3
AgAsSe (mp-985442) 0.3781 0.013 3
Li2BiO3 (mp-755487) 0.4457 0.091 3
Zn2ReN3 (mp-1029257) 0.4494 0.000 3
CuAsSe2 (mp-29643) 0.4637 0.109 3
CdCu2SnTe4 (mp-1091413) 0.4915 0.012 4
Cu2SnHgS4 (mp-1025467) 0.5249 0.000 4
CdCu2SnSe4 (mp-16565) 0.5329 0.005 4
Cu2SnHgTe4 (mp-1079012) 0.4777 0.005 4
Cu2SnHgSe4 (mp-16566) 0.5135 0.000 4
BC (mp-984728) 0.0677 0.542 2
RhI (mp-975142) 0.3475 0.556 2
RuI (mp-974315) 0.3375 0.873 2
ZnP (mp-971863) 0.1645 0.320 2
NbN (mp-999355) 0.3364 0.381 2
Si (mp-999200) 0.4901 0.101 1
Si (mp-1079297) 0.3861 0.071 1
C (mp-1008395) 0.4807 0.332 1
C (mp-1080826) 0.3780 0.298 1
Si (mp-1095269) 0.4318 0.090 1
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
-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)