Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom0.249 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.282 eVThe 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB + SiB3 |
Band Gap0.000 eVIn 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. |
Hermann MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV114 GPa |
Bulk Modulus KV140 GPa |
Shear Modulus GR86 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH100 GPa |
Bulk Modulus KVRH138 GPa |
Elastic Anisotropy1.71 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Si B |
Final Energy/Atom-6.1784 eV |
Corrected Energy-92.6767 eV
-92.6767 eV = -92.6767 eV (uncorrected energy)
|
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)