Final Magnetic Moment0.013 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-1.553 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density1.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiCl4 + Si |
Band Gap4.752 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 MauguinF43c [219] |
HallF 4c 2 3 |
Point Group43m |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4NCl (mp-34337) | 0.3786 | 0.000 | 3 |
H4BrN (mp-23675) | 0.3176 | 0.000 | 3 |
H4BrN (mp-36248) | 0.3564 | 0.011 | 3 |
H4IN (mp-643062) | 0.3175 | 0.000 | 3 |
SiH3F (mp-28289) | 0.3848 | 0.024 | 3 |
BP(IBr)3 (mp-567433) | 0.4525 | 0.000 | 4 |
H12AuC4N (mp-697715) | 0.5045 | 0.188 | 4 |
SiC(ClF)3 (mp-554491) | 0.4518 | 0.311 | 4 |
KBCF6 (mp-559721) | 0.5148 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.3953 | 0.350 | 4 |
RuO4 (mp-547094) | 0.2560 | 0.001 | 2 |
OsO4 (mp-551905) | 0.2452 | 0.001 | 2 |
OsO4 (mp-540783) | 0.2405 | 0.000 | 2 |
CBr4 (mp-680422) | 0.2490 | 0.210 | 2 |
Ge3Cl8 (mp-29688) | 0.1139 | 0.029 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.5999 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.3657 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.5535 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.3658 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6204 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.6299 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6145 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si Cl |
Final Energy/Atom-3.9448 eV |
Corrected Energy-173.5732 eV
-173.5732 eV = -173.5732 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)