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-0.834 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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 ToStable |
Band Gap4.106 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
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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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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.34 | 0.00 | 0.00 |
0.00 | 2.34 | 0.00 |
0.00 | 0.00 | 2.34 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.61 | 0.00 | 0.00 |
0.00 | 2.61 | 0.00 |
0.00 | 0.00 | 2.61 |
Polycrystalline dielectric constant
εpoly∞
2.34
|
Polycrystalline dielectric constant
εpoly
2.61
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.4163 | 0.000 | 3 |
H4BrN (mp-36248) | 0.4392 | 0.011 | 3 |
H4IN (mp-643062) | 0.3767 | 0.000 | 3 |
SiH3F (mp-28289) | 0.4427 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4151 | 0.000 | 3 |
BP(IBr)3 (mp-567433) | 0.4340 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5747 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5882 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5771 | 0.350 | 4 |
CsB(CF4)2 (mp-505375) | 0.5716 | 0.288 | 4 |
SiI4 (mp-635441) | 0.0976 | 0.000 | 2 |
SiBr4 (mp-574086) | 0.1210 | 0.000 | 2 |
TiBr4 (mp-569814) | 0.0982 | 0.000 | 2 |
GeBr4 (mp-571246) | 0.1262 | 0.022 | 2 |
SiCl4 (mp-28391) | 0.1339 | 0.000 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.6950 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.4955 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6688 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5092 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6935 | 0.020 | 5 |
BH11C4BrNF4 (mp-554318) | 0.7462 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Br |
Final Energy/Atom-3.2284 eV |
Corrected Energy-129.1350 eV
-129.1350 eV = -129.1350 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)