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 OrderingNM |
Formation Energy / Atom-0.778 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiBr4 + Si |
Band Gap3.944 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.4011 | 0.000 | 3 |
H4BrN (mp-36248) | 0.4045 | 0.011 | 3 |
H4IN (mp-643062) | 0.3770 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3541 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4023 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4411 | 0.000 | 4 |
H12AuC4N (mp-697715) | 0.5588 | 0.188 | 4 |
SiC(ClF)3 (mp-554491) | 0.5135 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5744 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5129 | 0.350 | 4 |
SiI3 (mp-29109) | 0.1483 | 0.000 | 2 |
RuO4 (mp-547094) | 0.2169 | 0.001 | 2 |
OsO4 (mp-551905) | 0.1806 | 0.001 | 2 |
SiBr4 (mp-574086) | 0.2249 | 0.000 | 2 |
SiI3 (mp-1078195) | 0.2113 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6470 | 0.132 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4791 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6492 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4764 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6428 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7186 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7133 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Br |
Final Energy/Atom-3.3616 eV |
Corrected Energy-30.0965 eV
Uncorrected energy = -26.8925 eV
Composition-based energy adjustment (-0.534 eV/atom x 6.0 atoms) = -3.2040 eV
Corrected energy = -30.0965 eV
|
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)