Final Magnetic Moment0.003 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-0.656 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiBr4 + Si |
Band Gap2.670 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <0 0 1> | 176.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 176.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 176.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 176.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 176.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 176.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 176.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 176.6 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 153.9 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 176.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 176.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 176.6 |
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 |
---|---|---|---|
KBF4 (mp-676049) | 0.3738 | 0.074 | 3 |
H4BrN (mp-23675) | 0.3706 | 0.000 | 3 |
CsPO4 (mp-1095630) | 0.3721 | 0.232 | 3 |
SiH3F (mp-28289) | 0.3700 | 0.024 | 3 |
BNF8 (mp-4674) | 0.3875 | 0.000 | 3 |
KP(HO)2 (mp-642648) | 0.5364 | 0.000 | 4 |
BP(IBr)3 (mp-567433) | 0.4023 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5167 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.4616 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.4182 | 0.350 | 4 |
Si3Cl8 (mp-27189) | 0.3049 | 0.016 | 2 |
SiI3 (mp-29109) | 0.2905 | 0.000 | 2 |
SiCl2 (mp-29174) | 0.2392 | 0.061 | 2 |
SiI2 (mp-541053) | 0.0885 | 0.026 | 2 |
SiBr3 (mp-1078181) | 0.2807 | 0.004 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.5693 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4632 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.5939 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.4516 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.5404 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.6374 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6382 | 0.111 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.7305 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Br |
Final Energy/Atom-3.5553 eV |
Corrected Energy-213.3205 eV
-213.3205 eV = -213.3205 eV (uncorrected energy)
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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)